(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile

C11H14N2O — CID 131124943

IUPAC(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile
SMILESCOc1ccc([C@@H](N)CC#N)c(C)c1
InChIInChI=1S/C11H14N2O/c1-8-7-9(14-2)3-4-10(8)11(13)5-6-12/h3-4,7,11H,5,13H2,1-2H3/t11-/m0/s1
InChIKeyDAPVVTZGBNOTFT-NSHDSACASA-N
MW190.25 g/mol
LogP1.92
Rot. Bonds3

About (3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile

(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile (PubChem CID 131124943) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile
PubChem CID131124943
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile
SMILESCOc1ccc([C@@H](N)CC#N)c(C)c1
InChIInChI=1S/C11H14N2O/c1-8-7-9(14-2)3-4-10(8)11(13)5-6-12/h3-4,7,11H,5,13H2,1-2H3/t11-/m0/s1
InChIKeyDAPVVTZGBNOTFT-NSHDSACASA-N
XLogP1.92
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile
CID 130644013
(3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile
CID 130625338
3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile
CID 130043849
(1R)-1-(4-methoxy-2-methylphenyl)propan-1-amine;hydrochloride
CID 168719792
(1S)-1-(4-methoxy-2-methylphenyl)propan-1-amine;hydrochloride
CID 171233415
1-(4-methoxy-2-methylphenyl)butan-1-amine
CID 43198786
1-(4-methoxy-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 79093283
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propanenitrile;hydrochloride
CID 162344714
1-(4-methoxy-2-methylphenyl)hexan-1-amine
CID 43125402
(1S)-1-(4-methoxy-2-methylphenyl)pentan-1-amine;hydrochloride
CID 171233420
(4R)-4-amino-4-(4-methoxy-2-methylphenyl)butan-1-ol;hydrochloride
CID 171213822
1-(4-methoxy-2-methylphenyl)-3-methylpentan-1-amine
CID 114874188

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile (CID 131124943) is (3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile is COc1ccc([C@@H](N)CC#N)c(C)c1.
What is the InChIKey of (3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile?
The InChIKey is DAPVVTZGBNOTFT-NSHDSACASA-N. The full InChI is InChI=1S/C11H14N2O/c1-8-7-9(14-2)3-4-10(8)11(13)5-6-12/h3-4,7,11H,5,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile?
(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile has a molecular weight of 190.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile is sourced from PubChem (CID 131124943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).