3-[[(2S)-2-methylbutyl]amino]benzonitrile

C12H16N2 — CID 28615968

IUPAC3-[[(2S)-2-methylbutyl]amino]benzonitrile
SMILESCC[C@H](C)CNc1cccc(C#N)c1
InChIInChI=1S/C12H16N2/c1-3-10(2)9-14-12-6-4-5-11(7-12)8-13/h4-7,10,14H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyYZYHFQOBVQSTFC-JTQLQIEISA-N
MW188.27 g/mol
LogP3.02
Rot. Bonds4

About 3-[[(2S)-2-methylbutyl]amino]benzonitrile

3-[[(2S)-2-methylbutyl]amino]benzonitrile (PubChem CID 28615968) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-[[(2S)-2-methylbutyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[(2S)-2-methylbutyl]amino]benzonitrile
PubChem CID28615968
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-[[(2S)-2-methylbutyl]amino]benzonitrile
SMILESCC[C@H](C)CNc1cccc(C#N)c1
InChIInChI=1S/C12H16N2/c1-3-10(2)9-14-12-6-4-5-11(7-12)8-13/h4-7,10,14H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyYZYHFQOBVQSTFC-JTQLQIEISA-N
XLogP3.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dimethylbutylamino)benzonitrile
CID 102816588
3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 102816897
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-methyl-N-(2-methylbutyl)aniline
CID 43103774
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274
3-(2-methylbutyl)benzonitrile
CID 56618618
N-butan-2-yl-3-(3-cyanoanilino)propanamide
CID 109013061
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile
CID 60721678
3-(7-methyloctylamino)benzonitrile
CID 114004105
3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 102816217
3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 102822318
3-(3-ethynylanilino)-2-methylpropanenitrile
CID 43174881

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-methylbutyl]amino]benzonitrile?
The IUPAC name of 3-[[(2S)-2-methylbutyl]amino]benzonitrile (CID 28615968) is 3-[[(2S)-2-methylbutyl]amino]benzonitrile.
What is the SMILES notation for 3-[[(2S)-2-methylbutyl]amino]benzonitrile?
The canonical SMILES for 3-[[(2S)-2-methylbutyl]amino]benzonitrile is CC[C@H](C)CNc1cccc(C#N)c1.
What is the InChIKey of 3-[[(2S)-2-methylbutyl]amino]benzonitrile?
The InChIKey is YZYHFQOBVQSTFC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2/c1-3-10(2)9-14-12-6-4-5-11(7-12)8-13/h4-7,10,14H,3,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 3-[[(2S)-2-methylbutyl]amino]benzonitrile?
3-[[(2S)-2-methylbutyl]amino]benzonitrile has a molecular weight of 188.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-methylbutyl]amino]benzonitrile is sourced from PubChem (CID 28615968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).