[(3-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide

• ChemBase ID: 30487
• Molecular Formular: C13H20BrNO2
• Molecular Mass: 302.2074
• Monoisotopic Mass: 301.06774089
• SMILES: O1C(CNCc2cc(OC)ccc2)CCC1.Br
• Canonical SMILES: COc1cccc(c1)CNCC1CCCO1.Br
• InChI: InChI=1S/C13H19NO2.BrH/c1-15-12-5-2-4-11(8-12)9-14-10-13-6-3-7-16-13;/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3;1H
• InChIKey: XAHXOIOEUMTXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide
• IUPAC Traditional name: [(3-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide
• Synonyms: (3-Methoxy-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide

Database IDs

• MDL Number: MFCD11506457
• PubChem SID: 160993794
• PubChem CID: 24746776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3026909
• LogD (pH = 7.4): 0.060802724
• Log P: 1.7925124
• Molar Refractivity: 64.0239 cm^3
• Polarizability: 25.382717 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false