3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropan-1-amine

• ChemBase ID: 306926
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(c(ncc1)C)CCC(c1ccccc1)N
• Canonical SMILES: NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C13H17N3/c1-11-15-8-10-16(11)9-7-13(14)12-5-3-2-4-6-12/h2-6,8,10,13H,7,9,14H2,1H3
• InChIKey: LFUXQDIHKIQZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropan-1-amine
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)-1-phenylpropan-1-amine
• Synonyms: 3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropan-1-amine

Database IDs

• CAS Number: 893753-80-5
• MDL Number: MFCD07365276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.769819
• LogD (pH = 7.4): -1.2403419
• Log P: 1.2487327
• Molar Refractivity: 65.4482 cm^3
• Polarizability: 25.489424 Å^3
• Polar Surface Area: 43.84 Å^2