2-methyl-2-{[(2-methylphenyl)methyl]amino}propan-1-ol

• ChemBase ID: 312354
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: N(Cc1c(C)cccc1)C(CO)(C)C
• Canonical SMILES: OCC(NCc1ccccc1C)(C)C
• InChI: InChI=1S/C12H19NO/c1-10-6-4-5-7-11(10)8-13-12(2,3)9-14/h4-7,13-14H,8-9H2,1-3H3
• InChIKey: JJGXSYJMWVWQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-{[(2-methylphenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 2-methyl-2-{[(2-methylphenyl)methyl]amino}propan-1-ol
• Synonyms: 2-methyl-2-[(2-methylbenzyl)amino]-1-propanol

Database IDs

• CAS Number: 893580-77-3
• MDL Number: MFCD07407495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1072388
• LogD (pH = 7.4): 0.053331558
• Log P: 2.0520656
• Molar Refractivity: 59.6965 cm^3
• Polarizability: 23.467817 Å^3
• Polar Surface Area: 32.26 Å^2