(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'}

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Related Compounds

N-[(4-ethenylphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 143022866
1-(buta-1,3-dienoxymethyl)-4-methylbenzene
CID 118966136
1-(4-methylphenyl)-N-[[4-(4-methylphenyl)phenyl]methyl]methanamine
CID 171059943
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
N-[(4-methylphenyl)methyl]ethanamine
CID 4716476
methane;1-methyl-4-prop-2-enylbenzene
CID 165001357
3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one
CID 2958094
ethane;1-ethyl-4-methylbenzene;prop-1-ene
CID 143347591
ethane;N-methyl-1-(4-methylphenyl)methanamine;propane
CID 168988049
N-[4-[(3E)-hexa-3,5-dienyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 88855641
N-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-methylaniline
CID 142208313
2-methyl-2-[(4-methylphenyl)methylamino]propanenitrile
CID 28702607

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).