(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride

C10H13ClN2 — CID 171260081

IUPAC(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride
SMILESCc1cccc([C@@H](N)CC#N)c1.Cl
InChIInChI=1S/C10H12N2.ClH/c1-8-3-2-4-9(7-8)10(12)5-6-11;/h2-4,7,10H,5,12H2,1H3;1H/t10-;/m0./s1
InChIKeyWJQFICOXGAZUKQ-PPHPATTJSA-N
MW196.68 g/mol
LogP2.33
Rot. Bonds2

About (3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride (PubChem CID 171260081) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride
PubChem CID171260081
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride
SMILESCc1cccc([C@@H](N)CC#N)c1.Cl
InChIInChI=1S/C10H12N2.ClH/c1-8-3-2-4-9(7-8)10(12)5-6-11;/h2-4,7,10H,5,12H2,1H3;1H/t10-;/m0./s1
InChIKeyWJQFICOXGAZUKQ-PPHPATTJSA-N
XLogP2.33
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(3-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260279
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136
3-(3-methylphenyl)pentanedinitrile
CID 20546281
3-amino-3-(3-sulfanylphenyl)propanenitrile
CID 55295532
(3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile
CID 130631108
3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile
CID 55269014
4-methyl-3-(3-methylphenyl)pentanenitrile
CID 83684447
3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile
CID 55272972
(1R)-3-fluoro-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171209882
(3R)-3-amino-3-(3-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171260420
methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride
CID 171260170
(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
CID 171259803

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride (CID 171260081) is (3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride is Cc1cccc([C@@H](N)CC#N)c1.Cl.
What is the InChIKey of (3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride?
The InChIKey is WJQFICOXGAZUKQ-PPHPATTJSA-N. The full InChI is InChI=1S/C10H12N2.ClH/c1-8-3-2-4-9(7-8)10(12)5-6-11;/h2-4,7,10H,5,12H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride has a molecular weight of 196.68 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).