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

C₁₂H₁₅N — CID 142100903

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 CID: 142100903
• Molecular Formula: C₁₂H₁₅N
• Molecular Weight: 173.26 g/mol
• Exact Mass: 173.12
• IUPAC Name: (1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine
• SMILES: C=C/C=C\NCc1ccc(C)cc1
• InChI: 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-
• InChIKey: PYVKPGVUMYUDTH-WTKPLQERSA-N
• XLogP: 2.78
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	173.26
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 142100903 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.