(1-methoxypropan-2-yl)[(2-methylphenyl)methyl]amine hydrochloride

• ChemBase ID: 13982
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: c1(c(cccc1)C)CNC(COC)C.Cl
• Canonical SMILES: COCC(NCc1ccccc1C)C.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-10-6-4-5-7-12(10)8-13-11(2)9-14-3;/h4-7,11,13H,8-9H2,1-3H3;1H
• InChIKey: FSPFNDGDOPSELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methoxypropan-2-yl)[(2-methylphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: (1-methoxypropan-2-yl)[(2-methylphenyl)methyl]amine hydrochloride
• Synonyms: (2-Methoxy-1-methyl-ethyl)-(2-methyl-benzyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD06800929
• PubChem SID: 160977289
• PubChem CID: 45074864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.70928824
• LogD (pH = 7.4): 0.57884806
• Log P: 2.4146156
• Molar Refractivity: 59.8095 cm^3
• Polarizability: 23.543161 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false