Compound Summary for: CID 28806639

Molecular Formula: C12H16N2   Molecular Weight: 188.26884   InChIKey: KEOYEGHPRBDSKD-VIFPVBQESA-N
Compound Information
CID 28806639
Create Date: 2009-05-28
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 188.26884 [g/mol]
Molecular FormulaC12H16N2
XLogP3-AA2.2
H-Bond Donor2
H-Bond Acceptor1
Rotatable Bond Count2
Exact Mass188.131349
MonoIsotopic Mass188.131349
Topological Polar Surface Area41.8
Heavy Atom Count14
Formal Charge0
Complexity193
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Donor Count2
Feature 3D Cation Count2
Feature 3D Ring Count2
Effective Rotor Count2
Conformer Sampling RMSD0.6
CID Conformer Count6
Descriptors
IUPAC Name(2S)-1-(4-methyl-1H-indol-3-yl)propan-2-amine
InChIInChI=1S/C12H16N2/c1-8-4-3-5-11-12(8)10(7-14-11)6-9(2)13/h3-5,7,9,14H,6,13H2,1-2H3/t9-/m0/s1
InChIKeyKEOYEGHPRBDSKD-VIFPVBQESA-N
Canonical SMILESCC1=C2C(=CC=C1)NC=C2CC(C)N
Isomeric SMILESCC1=C2C(=CC=C1)NC=C2C[C@H](C)N
Old Version Substance Information