(3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile

C12H16N2 — CID 131182474

IUPAC(3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile
SMILESCc1ccc(C)c([C@@](C)(N)CC#N)c1
InChIInChI=1S/C12H16N2/c1-9-4-5-10(2)11(8-9)12(3,14)6-7-13/h4-5,8H,6,14H2,1-3H3/t12-/m0/s1
InChIKeyGLZZSJYSRBZRMG-LBPRGKRZSA-N
MW188.27 g/mol
LogP2.39
Rot. Bonds2

About (3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile

(3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile (PubChem CID 131182474) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile
PubChem CID131182474
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile
SMILESCc1ccc(C)c([C@@](C)(N)CC#N)c1
InChIInChI=1S/C12H16N2/c1-9-4-5-10(2)11(8-9)12(3,14)6-7-13/h4-5,8H,6,14H2,1-3H3/t12-/m0/s1
InChIKeyGLZZSJYSRBZRMG-LBPRGKRZSA-N
XLogP2.39
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(2-fluoro-5-methylphenyl)butanenitrile
CID 130695934
2-(2,5-dimethylphenyl)dodecan-2-amine
CID 63411602
1-(4-bromophenyl)-2-(2,5-dimethylphenyl)propan-2-amine
CID 55186203
2-(2,5-dimethylphenyl)-1-(1-methylpyrazol-3-yl)propan-2-amine
CID 82868491
(3S)-3-amino-3-phenylbutanenitrile
CID 130848361
3-methyl-3-(3-methylphenoxy)butanenitrile
CID 82075441
3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231327
2-amino-4-(2,5-dimethylphenyl)-2-methylbutanenitrile
CID 82076657
3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile
CID 79129208
(3R)-3-amino-3-(4-fluorophenyl)butanenitrile
CID 131059334
2-amino-2-(2,5-dimethylphenyl)propanoic acid
CID 24695518
1-(1-butan-2-ylpyrazol-3-yl)-2-(2,5-dimethylphenyl)propan-2-amine
CID 64785649

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile?
The IUPAC name of (3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile (CID 131182474) is (3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile?
The canonical SMILES for (3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile is Cc1ccc(C)c([C@@](C)(N)CC#N)c1.
What is the InChIKey of (3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile?
The InChIKey is GLZZSJYSRBZRMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16N2/c1-9-4-5-10(2)11(8-9)12(3,14)6-7-13/h4-5,8H,6,14H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile?
(3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile has a molecular weight of 188.27 g/mol, XLogP of 2.39, 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-(2,5-dimethylphenyl)butanenitrile is sourced from PubChem (CID 131182474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).