3-[(1S)-1-amino-3-methylbutyl]benzonitrile

C12H16N2 — CID 130884549

IUPAC3-[(1S)-1-amino-3-methylbutyl]benzonitrile
SMILESCC(C)C[C@H](N)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2/c1-9(2)6-12(14)11-5-3-4-10(7-11)8-13/h3-5,7,9,12H,6,14H2,1-2H3/t12-/m0/s1
InChIKeyVQAQAONIJMWWKK-LBPRGKRZSA-N
MW188.27 g/mol
LogP2.60
Rot. Bonds3

About 3-[(1S)-1-amino-3-methylbutyl]benzonitrile

3-[(1S)-1-amino-3-methylbutyl]benzonitrile (PubChem CID 130884549) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-methylbutyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-methylbutyl]benzonitrile
PubChem CID130884549
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-[(1S)-1-amino-3-methylbutyl]benzonitrile
SMILESCC(C)C[C@H](N)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2/c1-9(2)6-12(14)11-5-3-4-10(7-11)8-13/h3-5,7,9,12H,6,14H2,1-2H3/t12-/m0/s1
InChIKeyVQAQAONIJMWWKK-LBPRGKRZSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 66513688
3-(1-amino-2-trimethylsilylethyl)benzonitrile
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3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile
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3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
CID 43775771
3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
3-[(1S)-1-aminobut-3-enyl]benzonitrile
CID 55292155
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
3-[(1R)-1-amino-3-methylbutyl]phenol
CID 130824054
3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267137
3-[(1R)-1-amino-2-cyclopropylethyl]benzonitrile;hydrochloride
CID 171201432
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]benzonitrile (CID 130884549) is 3-[(1S)-1-amino-3-methylbutyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-amino-3-methylbutyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-amino-3-methylbutyl]benzonitrile is CC(C)C[C@H](N)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-amino-3-methylbutyl]benzonitrile?
The InChIKey is VQAQAONIJMWWKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16N2/c1-9(2)6-12(14)11-5-3-4-10(7-11)8-13/h3-5,7,9,12H,6,14H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-3-methylbutyl]benzonitrile?
3-[(1S)-1-amino-3-methylbutyl]benzonitrile has a molecular weight of 188.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3-methylbutyl]benzonitrile is sourced from PubChem (CID 130884549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).