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

C12H17ClN2O3 — CID 171259839

IUPAC(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride
SMILESCOc1cc([C@@H](N)CC#N)cc(OC)c1OC.Cl
InChIInChI=1S/C12H16N2O3.ClH/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;1H/t9-;/m0./s1
InChIKeyZOTQNUCSJYTSCA-FVGYRXGTSA-N
MW272.73 g/mol
LogP2.05
Rot. Bonds5

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

(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride (PubChem CID 171259839) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride
PubChem CID171259839
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride
SMILESCOc1cc([C@@H](N)CC#N)cc(OC)c1OC.Cl
InChIInChI=1S/C12H16N2O3.ClH/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;1H/t9-;/m0./s1
InChIKeyZOTQNUCSJYTSCA-FVGYRXGTSA-N
XLogP2.05
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 95452478
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
CID 171259907
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260112
(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
(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
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171260571
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
(2R)-2-amino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 28701279

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride (CID 171259839) is (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride is COc1cc([C@@H](N)CC#N)cc(OC)c1OC.Cl.
What is the InChIKey of (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride?
The InChIKey is ZOTQNUCSJYTSCA-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H16N2O3.ClH/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;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride has a molecular weight of 272.73 g/mol, XLogP of 2.05, 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;hydrochloride is sourced from PubChem (CID 171259839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).