3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile

C12H14N2 — CID 130942039

IUPAC3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile
SMILESC=C(C)C[C@@H](N)c1cccc(C#N)c1
InChIInChI=1S/C12H14N2/c1-9(2)6-12(14)11-5-3-4-10(7-11)8-13/h3-5,7,12H,1,6,14H2,2H3/t12-/m1/s1
InChIKeyFFHFQWHEQOMAOH-GFCCVEGCSA-N
MW186.26 g/mol
LogP2.52
Rot. Bonds3

About 3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile

3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile (PubChem CID 130942039) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile
PubChem CID130942039
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile
SMILESC=C(C)C[C@@H](N)c1cccc(C#N)c1
InChIInChI=1S/C12H14N2/c1-9(2)6-12(14)11-5-3-4-10(7-11)8-13/h3-5,7,12H,1,6,14H2,2H3/t12-/m1/s1
InChIKeyFFHFQWHEQOMAOH-GFCCVEGCSA-N
XLogP2.52
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130817356
3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 66513688
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
3-[(1S)-1-amino-3-methylbutyl]benzonitrile
CID 130884549
3-(1-amino-2-trimethylsilylethyl)benzonitrile
CID 67325885
(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219115
3-[(1S)-1-aminobut-3-enyl]benzonitrile
CID 55292155
(1R)-3-methyl-1-(3-phenylphenyl)but-3-en-1-amine;hydrochloride
CID 171214607
(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206817
3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 171210205

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile (CID 130942039) is 3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile?
The canonical SMILES for 3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile is C=C(C)C[C@@H](N)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile?
The InChIKey is FFHFQWHEQOMAOH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14N2/c1-9(2)6-12(14)11-5-3-4-10(7-11)8-13/h3-5,7,12H,1,6,14H2,2H3/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile?
3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile is sourced from PubChem (CID 130942039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).