(2-methoxy-5-methylphenyl)methanamine hydrochloride

• ChemBase ID: 255416
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(c(ccc(c1)C)OC)CN.Cl
• Canonical SMILES: NCc1cc(C)ccc1OC.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-7-3-4-9(11-2)8(5-7)6-10;/h3-5H,6,10H2,1-2H3;1H
• InChIKey: QQMWZXUXJDQOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-5-methylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-methoxy-5-methylphenyl)methanamine hydrochloride
• Synonyms: 1-(2-methoxy-5-methylphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD09971566
• PubChem SID: 164311326
• PubChem CID: 43810579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4502759
• LogD (pH = 7.4): -0.13772015
• Log P: 1.4547644
• Molar Refractivity: 46.0358 cm^3
• Polarizability: 17.986727 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%