4-{[(oxan-2-ylmethyl)(propan-2-yl)amino]methyl}aniline

• ChemBase ID: 245333
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: N(Cc1ccc(N)cc1)(CC1OCCCC1)C(C)C
• Canonical SMILES: Nc1ccc(cc1)CN(C(C)C)CC1CCCCO1
• InChI: InChI=1S/C16H26N2O/c1-13(2)18(12-16-5-3-4-10-19-16)11-14-6-8-15(17)9-7-14/h6-9,13,16H,3-5,10-12,17H2,1-2H3
• InChIKey: KMSRLKVYONMKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(oxan-2-ylmethyl)(propan-2-yl)amino]methyl}aniline
• IUPAC Traditional name: 4-{[isopropyl(oxan-2-ylmethyl)amino]methyl}aniline
• Synonyms: 4-{[(oxan-2-ylmethyl)(propan-2-yl)amino]methyl}aniline

Database IDs

• MDL Number: MFCD12587186
• PubChem SID: 164301243
• PubChem CID: 43591945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6396264
• LogD (pH = 7.4): 0.7363712
• Log P: 2.7222574
• Molar Refractivity: 81.3242 cm^3
• Polarizability: 31.391184 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.696

Product Information

• Purity: 95%