(1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine

C12H15N — CID 142100903

IUPAC(1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine
SMILESC=C/C=C\NCc1ccc(C)cc1
InChIInChI=1S/C12H15N/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h3-9,13H,1,10H2,2H3/b9-4-
InChIKeyPYVKPGVUMYUDTH-WTKPLQERSA-N
MW173.26 g/mol
LogP2.78
Rot. Bonds4

About (1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine

(1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine (PubChem CID 142100903) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine
PubChem CID142100903
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine
SMILESC=C/C=C\NCc1ccc(C)cc1
InChIInChI=1S/C12H15N/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h3-9,13H,1,10H2,2H3/b9-4-
InChIKeyPYVKPGVUMYUDTH-WTKPLQERSA-N
XLogP2.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine?
The IUPAC name of (1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine (CID 142100903) is (1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine.
What is the SMILES notation for (1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine?
The canonical SMILES for (1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine is C=C/C=C\NCc1ccc(C)cc1.
What is the InChIKey of (1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine?
The InChIKey is PYVKPGVUMYUDTH-WTKPLQERSA-N. The full InChI is InChI=1S/C12H15N/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h3-9,13H,1,10H2,2H3/b9-4-.
What are the key properties of (1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine?
(1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine has a molecular weight of 173.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine is sourced from PubChem (CID 142100903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).