3-[(1S)-1-aminobut-3-enyl]benzonitrile

C11H12N2 — CID 55292155

IUPAC3-[(1S)-1-aminobut-3-enyl]benzonitrile
SMILESC=CC[C@H](N)c1cccc(C#N)c1
InChIInChI=1S/C11H12N2/c1-2-4-11(13)10-6-3-5-9(7-10)8-12/h2-3,5-7,11H,1,4,13H2/t11-/m0/s1
InChIKeyOVUQVRMLXXIKKJ-NSHDSACASA-N
MW172.23 g/mol
LogP2.13
Rot. Bonds3

About 3-[(1S)-1-aminobut-3-enyl]benzonitrile

3-[(1S)-1-aminobut-3-enyl]benzonitrile (PubChem CID 55292155) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-[(1S)-1-aminobut-3-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-aminobut-3-enyl]benzonitrile
PubChem CID55292155
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name3-[(1S)-1-aminobut-3-enyl]benzonitrile
SMILESC=CC[C@H](N)c1cccc(C#N)c1
InChIInChI=1S/C11H12N2/c1-2-4-11(13)10-6-3-5-9(7-10)8-12/h2-3,5-7,11H,1,4,13H2/t11-/m0/s1
InChIKeyOVUQVRMLXXIKKJ-NSHDSACASA-N
XLogP2.13
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.13
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

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3-[(1R)-1-amino-2-cyclopropylethyl]benzonitrile;hydrochloride
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3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
3-(1-amino-2-trimethylsilylethyl)benzonitrile
CID 67325885
3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride
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(1R)-1-(3-ethylphenyl)but-3-en-1-amine
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4-(1-aminobut-3-enyl)-3-chlorobenzonitrile
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methyl 3-amino-3-(3-cyanophenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminobut-3-enyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-aminobut-3-enyl]benzonitrile (CID 55292155) is 3-[(1S)-1-aminobut-3-enyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-aminobut-3-enyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-aminobut-3-enyl]benzonitrile is C=CC[C@H](N)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-aminobut-3-enyl]benzonitrile?
The InChIKey is OVUQVRMLXXIKKJ-NSHDSACASA-N. The full InChI is InChI=1S/C11H12N2/c1-2-4-11(13)10-6-3-5-9(7-10)8-12/h2-3,5-7,11H,1,4,13H2/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-aminobut-3-enyl]benzonitrile?
3-[(1S)-1-aminobut-3-enyl]benzonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminobut-3-enyl]benzonitrile is sourced from PubChem (CID 55292155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).