N,N-dimethyl-4-{[(oxolan-2-ylmethyl)amino]methyl}aniline hydrochloride

• ChemBase ID: 14767
• Molecular Formular: C14H23ClN2O
• Molecular Mass: 270.79822
• Monoisotopic Mass: 270.14989105
• SMILES: c1(ccc(cc1)CNCC1CCCO1)N(C)C.Cl
• Canonical SMILES: CN(c1ccc(cc1)CNCC1CCCO1)C.Cl
• InChI: InChI=1S/C14H22N2O.ClH/c1-16(2)13-7-5-12(6-8-13)10-15-11-14-4-3-9-17-14;/h5-8,14-15H,3-4,9-11H2,1-2H3;1H
• InChIKey: UGUUIGZYCPCCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{[(oxolan-2-ylmethyl)amino]methyl}aniline hydrochloride
• IUPAC Traditional name: N,N-dimethyl-4-{[(oxolan-2-ylmethyl)amino]methyl}aniline hydrochloride
• Synonyms: Dimethyl-(4-{[(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-phenyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD04150987
• PubChem SID: 160978074
• PubChem CID: 2960152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1372424
• LogD (pH = 7.4): 0.08793778
• Log P: 2.0582275
• Molar Refractivity: 71.9893 cm^3
• Polarizability: 27.698967 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false