N-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 310949
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: c12C(NCc3cc(OC)ccc3)CCCc1cccc2
• Canonical SMILES: COc1cccc(c1)CNC1CCCc2c1cccc2
• InChI: InChI=1S/C18H21NO/c1-20-16-9-4-6-14(12-16)13-19-18-11-5-8-15-7-2-3-10-17(15)18/h2-4,6-7,9-10,12,18-19H,5,8,11,13H2,1H3
• InChIKey: SXHRESMDGYRFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: (3-methoxybenzyl)1,2,3,4-tetrahydronaphthalen-1-ylamine

Database IDs

• CAS Number: 356092-08-5
• MDL Number: MFCD01654072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9747186
• LogD (pH = 7.4): 2.2951646
• Log P: 4.087189
• Molar Refractivity: 82.5636 cm^3
• Polarizability: 32.41595 Å^3
• Polar Surface Area: 21.26 Å^2