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2-Propenoic acid, 3-(4-aminophenyl)-2-methyl-, (2R)-2-methylbutyl ester

PubChem CID
112522
Structure
2-Propenoic acid, 3-(4-aminophenyl)-2-methyl-, (2R)-2-methylbutyl ester_small.png
2-Propenoic acid, 3-(4-aminophenyl)-2-methyl-, (2R)-2-methylbutyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • 62742-51-2
  • 2-Propenoic acid, 3-(4-aminophenyl)-2-methyl-, (2R)-2-methylbutyl ester
  • DTXSID40886507
  • DLZHYQUKEWUPSX-LLVKDONJSA-N
  • DB-365476
Molecular Weight
247.33 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Propenoic acid, 3-(4-aminophenyl)-2-methyl-, (2R)-2-methylbutyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2-methylbutyl] 3-(4-aminophenyl)-2-methylprop-2-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C15H21NO2/c1-4-11(2)10-18-15(17)12(3)9-13-5-7-14(16)8-6-13/h5-9,11H,4,10,16H2,1-3H3/t11-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

DLZHYQUKEWUPSX-LLVKDONJSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC[C@@H](C)COC(=O)C(=CC1=CC=C(C=C1)N)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H21NO2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
247.33 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
247.157228913 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
247.157228913 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
52.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
291
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
2-Propenoic acid, 3-(4-aminophenyl)-2-methyl-, (2R)-2-methylbutyl ester: INACTIVE

7 Classification

7.1 EPA DSSTox Classification

7.2 EPA TSCA and CDR Classification

7.3 EPA Substance Registry Services Tree

7.4 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS