(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile

C11H14N2O — CID 130657362

IUPAC(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile
SMILESCOc1cccc([C@@](C)(N)CC#N)c1
InChIInChI=1S/C11H14N2O/c1-11(13,6-7-12)9-4-3-5-10(8-9)14-2/h3-5,8H,6,13H2,1-2H3/t11-/m0/s1
InChIKeyIOONIHGNXQBNIE-NSHDSACASA-N
MW190.25 g/mol
LogP1.78
Rot. Bonds3

About (3S)-3-amino-3-(3-methoxyphenyl)butanenitrile

(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile (PubChem CID 130657362) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-methoxyphenyl)butanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile
PubChem CID130657362
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile
SMILESCOc1cccc([C@@](C)(N)CC#N)c1
InChIInChI=1S/C11H14N2O/c1-11(13,6-7-12)9-4-3-5-10(8-9)14-2/h3-5,8H,6,13H2,1-2H3/t11-/m0/s1
InChIKeyIOONIHGNXQBNIE-NSHDSACASA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-2-methylbutanedinitrile
CID 15429064
(3S)-3-amino-3-phenylbutanenitrile
CID 130848361
2-(3-methoxyphenyl)hexan-2-amine
CID 62620704
2-(3-methoxyphenyl)-4-methylhexan-2-amine
CID 62622006
formaldehyde;2-(3-methoxyphenyl)propan-2-amine
CID 143998972
2-(3-methoxyphenyl)-2-methylpent-4-enenitrile
CID 117049286
4,4-difluoro-4-(3-methoxyphenyl)butanenitrile
CID 116840953
1-(3-bromophenyl)-2-(3-methoxyphenyl)propan-2-amine
CID 60797838
1-(3-methoxyphenyl)-1-(4-methoxyphenyl)ethanamine
CID 54946064
2-(3-methoxyphenyl)-2-methylpropan-1-amine;hydrochloride
CID 67605594
3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile
CID 139942467
3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile
CID 79130927

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-methoxyphenyl)butanenitrile?
The IUPAC name of (3S)-3-amino-3-(3-methoxyphenyl)butanenitrile (CID 130657362) is (3S)-3-amino-3-(3-methoxyphenyl)butanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(3-methoxyphenyl)butanenitrile?
The canonical SMILES for (3S)-3-amino-3-(3-methoxyphenyl)butanenitrile is COc1cccc([C@@](C)(N)CC#N)c1.
What is the InChIKey of (3S)-3-amino-3-(3-methoxyphenyl)butanenitrile?
The InChIKey is IOONIHGNXQBNIE-NSHDSACASA-N. The full InChI is InChI=1S/C11H14N2O/c1-11(13,6-7-12)9-4-3-5-10(8-9)14-2/h3-5,8H,6,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-methoxyphenyl)butanenitrile?
(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile has a molecular weight of 190.25 g/mol, XLogP of 1.78, 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-(3-methoxyphenyl)butanenitrile is sourced from PubChem (CID 130657362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).