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

• ChemBase ID: 243113
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: c1(N(C)C)ccc(cc1)CNCC1OCCC1
• Canonical SMILES: CN(c1ccc(cc1)CNCC1CCCO1)C
• InChI: InChI=1S/C14H22N2O/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
• InChIKey: SEMLVZRNPBKHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{[(oxolan-2-ylmethyl)amino]methyl}aniline
• IUPAC Traditional name: N,N-dimethyl-4-{[(oxolan-2-ylmethyl)amino]methyl}aniline
• Synonyms: N,N-dimethyl-4-{[(tetrahydrofuran-2-ylmethyl)amino]methyl}aniline

Database IDs

• MDL Number: MFCD04552314
• PubChem SID: 164299023
• PubChem CID: 2960153

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

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%