(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile

C12H16N2O3 — CID 95452478

IUPAC(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
SMILESCOc1cc([C@@H](N)CC#N)cc(OC)c1OC
InChIInChI=1S/C12H16N2O3/c1-15-10-6-8(9(14)4-5-13)7-11(16-2)12(10)17-3/h6-7,9H,4,14H2,1-3H3/t9-/m0/s1
InChIKeyDCTUGOXPMAXSIT-VIFPVBQESA-N
MW236.27 g/mol
LogP1.63
Rot. Bonds5

About (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile

(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile (PubChem CID 95452478) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
PubChem CID95452478
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
SMILESCOc1cc([C@@H](N)CC#N)cc(OC)c1OC
InChIInChI=1S/C12H16N2O3/c1-15-10-6-8(9(14)4-5-13)7-11(16-2)12(10)17-3/h6-7,9H,4,14H2,1-3H3/t9-/m0/s1
InChIKeyDCTUGOXPMAXSIT-VIFPVBQESA-N
XLogP1.63
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride
CID 171259839
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
CID 171259907
(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
(1R)-2-fluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 28820340
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
CID 55297807
(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
CID 131145897
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
(2R)-2-amino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 28701279
(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260112
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine
CID 116933323

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile (CID 95452478) is (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile is COc1cc([C@@H](N)CC#N)cc(OC)c1OC.
What is the InChIKey of (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile?
The InChIKey is DCTUGOXPMAXSIT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O3/c1-15-10-6-8(9(14)4-5-13)7-11(16-2)12(10)17-3/h6-7,9H,4,14H2,1-3H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile?
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile has a molecular weight of 236.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile is sourced from PubChem (CID 95452478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).