(2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile

C12H16N2 — CID 130806036

IUPAC(2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
SMILESCC(C)Cc1ccc([C@H](N)C#N)cc1
InChIInChI=1S/C12H16N2/c1-9(2)7-10-3-5-11(6-4-10)12(14)8-13/h3-6,9,12H,7,14H2,1-2H3/t12-/m1/s1
InChIKeyPTQWBFFYPVWBAV-GFCCVEGCSA-N
MW188.27 g/mol
LogP2.41
Rot. Bonds3

About (2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile

(2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile (PubChem CID 130806036) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
PubChem CID130806036
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
SMILESCC(C)Cc1ccc([C@H](N)C#N)cc1
InChIInChI=1S/C12H16N2/c1-9(2)7-10-3-5-11(6-4-10)12(14)8-13/h3-6,9,12H,7,14H2,1-2H3/t12-/m1/s1
InChIKeyPTQWBFFYPVWBAV-GFCCVEGCSA-N
XLogP2.41
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 130986917
2-amino-2-(4-propylphenyl)acetonitrile
CID 90203158
(4-ethylphenyl)-[4-(2-methylpropyl)phenyl]methanamine
CID 43109928
2,2-dimethyl-1-[4-(2-methylpropyl)phenyl]propan-1-amine
CID 43093450
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
[4-(2-methylpropyl)phenyl]-phenylmethanamine
CID 43198176
2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethylamino]propanenitrile
CID 60647965
(2R)-2-amino-2-(4-aminophenyl)acetonitrile
CID 126961304
ethane;methane;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 144724990
1-(1-chloropropyl)-4-(2-methylpropyl)benzene
CID 11745911
2-methoxy-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 16786344
cyclopropyl-[4-(2-methylpropyl)phenyl]methanamine
CID 4579734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile?
The IUPAC name of (2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile (CID 130806036) is (2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile.
What is the SMILES notation for (2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile?
The canonical SMILES for (2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile is CC(C)Cc1ccc([C@H](N)C#N)cc1.
What is the InChIKey of (2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile?
The InChIKey is PTQWBFFYPVWBAV-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16N2/c1-9(2)7-10-3-5-11(6-4-10)12(14)8-13/h3-6,9,12H,7,14H2,1-2H3/t12-/m1/s1.
What are the key properties of (2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile?
(2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile has a molecular weight of 188.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile is sourced from PubChem (CID 130806036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).