N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrobromide

• ChemBase ID: 14085
• Molecular Formular: C16H19BrN2
• Molecular Mass: 319.23946
• Monoisotopic Mass: 318.07316062
• SMILES: c12C(NCc3cccnc3)CCCc1cccc2.Br
• Canonical SMILES: c1ccc(cn1)CNC1CCCc2c1cccc2.Br
• InChI: InChI=1S/C16H18N2.BrH/c1-2-8-15-14(6-1)7-3-9-16(15)18-12-13-5-4-10-17-11-13;/h1-2,4-6,8,10-11,16,18H,3,7,9,12H2;1H
• InChIKey: TZGBAFNFHJVMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrobromide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrobromide
• Synonyms: Pyridin-3-ylmethyl-(1,2,3,4-tetrahydro-naphthalen-1-yl)-amine hydrobromide

Database IDs

• MDL Number: MFCD06801265
• PubChem SID: 160977392
• PubChem CID: 6603346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4337593E-4
• LogD (pH = 7.4): 1.4924641
• Log P: 3.0271883
• Molar Refractivity: 73.9435 cm^3
• Polarizability: 29.001171 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false