(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile

C10H12N2O — CID 130632734

IUPAC(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
SMILESCc1cccc([C@@H](N)CC#N)c1O
InChIInChI=1S/C10H12N2O/c1-7-3-2-4-8(10(7)13)9(12)5-6-11/h2-4,9,13H,5,12H2,1H3/t9-/m0/s1
InChIKeyDWJXAVSQUGDTMJ-VIFPVBQESA-N
MW176.22 g/mol
LogP1.61
Rot. Bonds2

About (3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile

(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile (PubChem CID 130632734) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
PubChem CID130632734
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
SMILESCc1cccc([C@@H](N)CC#N)c1O
InChIInChI=1S/C10H12N2O/c1-7-3-2-4-8(10(7)13)9(12)5-6-11/h2-4,9,13H,5,12H2,1H3/t9-/m0/s1
InChIKeyDWJXAVSQUGDTMJ-VIFPVBQESA-N
XLogP1.61
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile
CID 130665481
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133
2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
CID 171212487
3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797
3-amino-3-(5-hydroxy-2-methylphenyl)propanenitrile
CID 55282888
2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride
CID 171212526
chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate
CID 142920722
(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
CID 130649067
(3R)-3-amino-3-(3-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260279
(3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile
CID 130679725
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-methylphenol
CID 130731500

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile (CID 130632734) is (3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile is Cc1cccc([C@@H](N)CC#N)c1O.
What is the InChIKey of (3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile?
The InChIKey is DWJXAVSQUGDTMJ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12N2O/c1-7-3-2-4-8(10(7)13)9(12)5-6-11/h2-4,9,13H,5,12H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile?
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile has a molecular weight of 176.22 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile is sourced from PubChem (CID 130632734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).