(1-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine hydrochloride

• ChemBase ID: 246638
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: c12C(CN)(CCCc1cccc2)C.Cl
• Canonical SMILES: NCC1(C)CCCc2c1cccc2.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-12(9-13)8-4-6-10-5-2-3-7-11(10)12;/h2-3,5,7H,4,6,8-9,13H2,1H3;1H
• InChIKey: LBJIEHMXUHURAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine hydrochloride
• IUPAC Traditional name: (1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methanamine hydrochloride
• Synonyms: (1-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine hydrochloride

Database IDs

• PubChem SID: 164302548
• PubChem CID: 71758038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.36284465
• LogD (pH = 7.4): 0.57746935
• Log P: 2.6249132
• Molar Refractivity: 55.9961 cm^3
• Polarizability: 22.074827 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.015

Product Information

• Purity: 95%