N-[(4-methylphenyl)methyl]prop-2-en-1-amine

C11H15N — CID 4717876

IUPACN-[(4-methylphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(C)cc1
InChIInChI=1S/C11H15N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h3-7,12H,1,8-9H2,2H3
InChIKeyPRUULPKRGUFODM-UHFFFAOYSA-N
MW161.25 g/mol
LogP2.27
Rot. Bonds4

About N-[(4-methylphenyl)methyl]prop-2-en-1-amine

N-[(4-methylphenyl)methyl]prop-2-en-1-amine (PubChem CID 4717876) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]prop-2-en-1-amine
PubChem CID4717876
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC NameN-[(4-methylphenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(C)cc1
InChIInChI=1S/C11H15N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h3-7,12H,1,8-9H2,2H3
InChIKeyPRUULPKRGUFODM-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(4-methylphenyl)methyl]prop-2-en-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 N-[(4-methylphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]prop-2-en-1-amine (CID 4717876) is N-[(4-methylphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]prop-2-en-1-amine is C=CCNCc1ccc(C)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]prop-2-en-1-amine?
The InChIKey is PRUULPKRGUFODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h3-7,12H,1,8-9H2,2H3.
What are the key properties of N-[(4-methylphenyl)methyl]prop-2-en-1-amine?
N-[(4-methylphenyl)methyl]prop-2-en-1-amine has a molecular weight of 161.25 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 4717876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).