4-(2-aminobut-3-enyl)benzonitrile

C11H12N2 — CID 138478267

IUPAC4-(2-aminobut-3-enyl)benzonitrile
SMILESC=CC(N)Cc1ccc(C#N)cc1
InChIInChI=1S/C11H12N2/c1-2-11(13)7-9-3-5-10(8-12)6-4-9/h2-6,11H,1,7,13H2
InChIKeyCZKXTEMACGRILX-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.61
Rot. Bonds3

About 4-(2-aminobut-3-enyl)benzonitrile

4-(2-aminobut-3-enyl)benzonitrile (PubChem CID 138478267) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-(2-aminobut-3-enyl)benzonitrile.

Molecular Properties

Compound Name4-(2-aminobut-3-enyl)benzonitrile
PubChem CID138478267
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4-(2-aminobut-3-enyl)benzonitrile
SMILESC=CC(N)Cc1ccc(C#N)cc1
InChIInChI=1S/C11H12N2/c1-2-11(13)7-9-3-5-10(8-12)6-4-9/h2-6,11H,1,7,13H2
InChIKeyCZKXTEMACGRILX-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
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-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171217684
4-[(1R)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171198176
4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
CID 139301254
4-(2-hydroxypropyl)benzonitrile
CID 66671297
4-(2-aminohexyl)benzonitrile
CID 174547393
4-[(2R)-2-amino-3-pyrrolidin-1-ylpropyl]benzonitrile
CID 129196836
4-(3-amino-2-phenylbutyl)benzonitrile
CID 22270471
N-methylmethanamine;4-prop-2-enylbenzonitrile
CID 142157746
azane;benzene-1,4-dicarbonitrile
CID 174336566
3-[(1R)-1-aminoprop-2-enyl]-4-fluorobenzonitrile
CID 55273925
4-(1-aminoprop-2-enyl)-3-methylbenzonitrile
CID 130002637
4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]benzonitrile
CID 168912777

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobut-3-enyl)benzonitrile?
The IUPAC name of 4-(2-aminobut-3-enyl)benzonitrile (CID 138478267) is 4-(2-aminobut-3-enyl)benzonitrile.
What is the SMILES notation for 4-(2-aminobut-3-enyl)benzonitrile?
The canonical SMILES for 4-(2-aminobut-3-enyl)benzonitrile is C=CC(N)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-(2-aminobut-3-enyl)benzonitrile?
The InChIKey is CZKXTEMACGRILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-2-11(13)7-9-3-5-10(8-12)6-4-9/h2-6,11H,1,7,13H2.
What are the key properties of 4-(2-aminobut-3-enyl)benzonitrile?
4-(2-aminobut-3-enyl)benzonitrile has a molecular weight of 172.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobut-3-enyl)benzonitrile is sourced from PubChem (CID 138478267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).