(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile

C11H14N2O — CID 131224612

IUPAC(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile
SMILESCc1cc(O)cc(C)c1[C@@H](N)CC#N
InChIInChI=1S/C11H14N2O/c1-7-5-9(14)6-8(2)11(7)10(13)3-4-12/h5-6,10,14H,3,13H2,1-2H3/t10-/m0/s1
InChIKeyZBXAZCOGGMBIGM-JTQLQIEISA-N
MW190.25 g/mol
LogP1.92
Rot. Bonds2

About (3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile

(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile (PubChem CID 131224612) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile
PubChem CID131224612
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile
SMILESCc1cc(O)cc(C)c1[C@@H](N)CC#N
InChIInChI=1S/C11H14N2O/c1-7-5-9(14)6-8(2)11(7)10(13)3-4-12/h5-6,10,14H,3,13H2,1-2H3/t10-/m0/s1
InChIKeyZBXAZCOGGMBIGM-JTQLQIEISA-N
XLogP1.92
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(5-hydroxy-2-methylphenyl)propanenitrile
CID 55282888
4-[(1R)-1-amino-4-hydroxybutyl]-3,5-dimethylphenol
CID 171198736
3-amino-3-(2-methoxy-4,6-dimethylphenyl)propanenitrile
CID 116851261
4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol
CID 171198700
4-[(1R)-1-aminopentyl]-3,5-dimethylphenol;hydrochloride
CID 171198708
4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride
CID 171218216
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethylphenol;hydrochloride
CID 171198715
4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol
CID 130682561
(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile
CID 55273671
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile (CID 131224612) is (3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile is Cc1cc(O)cc(C)c1[C@@H](N)CC#N.
What is the InChIKey of (3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile?
The InChIKey is ZBXAZCOGGMBIGM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O/c1-7-5-9(14)6-8(2)11(7)10(13)3-4-12/h5-6,10,14H,3,13H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile?
(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile has a molecular weight of 190.25 g/mol, XLogP of 1.92, 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-(4-hydroxy-2,6-dimethylphenyl)propanenitrile is sourced from PubChem (CID 131224612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).