4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile

C15H18N2 — CID 134382668

IUPAC4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile
SMILESC=CCC(c1ccc(C#N)cc1)N(C)/C=C\C
InChIInChI=1S/C15H18N2/c1-4-6-15(17(3)11-5-2)14-9-7-13(12-16)8-10-14/h4-5,7-11,15H,1,6H2,2-3H3/b11-5-
InChIKeyXCNRKKUTHTZDDZ-WZUFQYTHSA-N
MW226.32 g/mol
LogP3.64
Rot. Bonds5

About 4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile

4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile (PubChem CID 134382668) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile
PubChem CID134382668
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile
SMILESC=CCC(c1ccc(C#N)cc1)N(C)/C=C\C
InChIInChI=1S/C15H18N2/c1-4-6-15(17(3)11-5-2)14-9-7-13(12-16)8-10-14/h4-5,7-11,15H,1,6H2,2-3H3/b11-5-
InChIKeyXCNRKKUTHTZDDZ-WZUFQYTHSA-N
XLogP3.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-trimethylsilyloxybut-3-enyl)benzonitrile
CID 132540414
4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile
CID 19767197
4-[(4-cyanophenyl)-[ethenyl-[(Z)-ethylideneamino]amino]methyl]benzonitrile
CID 143521516
4-[(1R)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile
CID 101219836
4-[(Z)-hex-4-en-3-yl]benzonitrile
CID 163526754
4-hex-1-en-3-ylbenzonitrile
CID 134967082
4-[bis(prop-2-enyl)amino]benzonitrile
CID 15882264
4-[but-2-enyl(methyl)amino]benzonitrile
CID 76979859
4-[(1S)-1-(3,4-dimethoxyphenoxy)but-3-enyl]benzonitrile
CID 129391063
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzonitrile
CID 100939626
4-[ethyl(prop-2-enyl)amino]benzonitrile
CID 78958833

Frequently Asked Questions

What is the IUPAC name of 4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile?
The IUPAC name of 4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile (CID 134382668) is 4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile.
What is the SMILES notation for 4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile?
The canonical SMILES for 4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile is C=CCC(c1ccc(C#N)cc1)N(C)/C=C\C.
What is the InChIKey of 4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile?
The InChIKey is XCNRKKUTHTZDDZ-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H18N2/c1-4-6-15(17(3)11-5-2)14-9-7-13(12-16)8-10-14/h4-5,7-11,15H,1,6H2,2-3H3/b11-5-.
What are the key properties of 4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile?
4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile has a molecular weight of 226.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[methyl-[(Z)-prop-1-enyl]amino]but-3-enyl]benzonitrile is sourced from PubChem (CID 134382668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).