[(3-methoxy-4-methylphenyl)methyl](propyl)amine

• ChemBase ID: 112903
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(c(ccc(c1)CNCCC)C)OC
• Canonical SMILES: CCCNCc1ccc(c(c1)OC)C
• InChI: InChI=1S/C12H19NO/c1-4-7-13-9-11-6-5-10(2)12(8-11)14-3/h5-6,8,13H,4,7,9H2,1-3H3
• InChIKey: REDDBVSTNYAFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxy-4-methylphenyl)methyl](propyl)amine
• IUPAC Traditional name: [(3-methoxy-4-methylphenyl)methyl](propyl)amine
• Synonyms: [(3-methoxy-4-methylphenyl)methyl](propyl)amine

Database IDs

• MDL Number: MFCD11212463
• PubChem SID: 162098401
• PubChem CID: 43163739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43961027
• LogD (pH = 7.4): 0.41599315
• Log P: 2.7666752
• Molar Refractivity: 60.083 cm^3
• Polarizability: 23.526384 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%