para-Methylbutyranilide
PubChem CID
139038514
Structure
Molecular Formula
Synonyms
para-Methylbutyranilide
Molecular Weight
354.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2019-10-03
- Modify:2024-12-07
Chemical Structure Depiction
3D Conformer of Parent
COD Number
Associated Article
Hursthouse, Michael B.; Huth, L. Susanne; Threlfall, Terence L.. Why Do Organic Compounds Crystallise Well or Badly or Ever so Slowly? Why Is Crystallisation Nevertheless Such a Good Purification Technique?†. Organic Process Research & Development 2009;13(6):1231-. DOI: 10.1021/op900169b
Hermann-Mauguin space group symbol
C 1 2/c 1
Hall space group symbol
-C 2yc
Space group number
15
a
42.887 Å
b
5.1367 Å
c
19.263 Å
α
90.00 °
β
108.372 °
γ
90.00 °
Z
16
Z'
2
Residual factor
0.2225
Component
2 x CCCC(=O)Nc1ccc(cc1)C (N-(4-methylphenyl)butanamide)
N-(4-methylphenyl)butanamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/2C11H15NO/c2*1-3-4-11(13)12-10-7-5-9(2)6-8-10/h2*5-8H,3-4H2,1-2H3,(H,12,13)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
TYIAUIKQGVOCGV-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCC(=O)NC1=CC=C(C=C1)C.CCCC(=O)NC1=CC=C(C=C1)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C22H30N2O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
354.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
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
354.230728204 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
354.230728204 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
58.2Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
160
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
0
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
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- PubChem
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