benzyl[3-(1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 14770
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1(CNCCCn2ccnc2)ccccc1
• Canonical SMILES: C(CCn1cncc1)NCc1ccccc1
• InChI: InChI=1S/C13H17N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-3,5-6,8,10,12,14H,4,7,9,11H2
• InChIKey: PUHMXLKXQDOCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[3-(1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: benzyl[3-(imidazol-1-yl)propyl]amine
• Synonyms: Benzyl-(3-imidazol-1-yl-propyl)-amine

Database IDs

• MDL Number: MFCD04579041
• PubChem SID: 160978077
• PubChem CID: 3155259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2388191
• LogD (pH = 7.4): -0.90145147
• Log P: 1.4984813
• Molar Refractivity: 66.1119 cm^3
• Polarizability: 25.569963 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false