benzyl[(4-propoxyphenyl)methyl]amine hydrochloride

• ChemBase ID: 247898
• Molecular Formular: C17H22ClNO
• Molecular Mass: 291.81568
• Monoisotopic Mass: 291.13899201
• SMILES: N(Cc1ccc(cc1)OCCC)Cc1ccccc1.Cl
• Canonical SMILES: CCCOc1ccc(cc1)CNCc1ccccc1.Cl
• InChI: InChI=1S/C17H21NO.ClH/c1-2-12-19-17-10-8-16(9-11-17)14-18-13-15-6-4-3-5-7-15;/h3-11,18H,2,12-14H2,1H3;1H
• InChIKey: YXRDRSPUMZIWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(4-propoxyphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: benzyl[(4-propoxyphenyl)methyl]amine hydrochloride
• Synonyms: benzyl[(4-propoxyphenyl)methyl]amine hydrochloride

Database IDs

• PubChem SID: 164303808
• PubChem CID: 71758330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91689044
• LogD (pH = 7.4): 2.3504653
• Log P: 3.977727
• Molar Refractivity: 79.6544 cm^3
• Polarizability: 31.393559 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.645

Product Information

• Purity: 95%