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

• ChemBase ID: 241287
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: c1(c(ccc(c1)CNCC1OCCCC1)N)C
• Canonical SMILES: Nc1ccc(cc1C)CNCC1CCCCO1
• InChI: InChI=1S/C14H22N2O/c1-11-8-12(5-6-14(11)15)9-16-10-13-4-2-3-7-17-13/h5-6,8,13,16H,2-4,7,9-10,15H2,1H3
• InChIKey: KDJIWEPGZIOCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16282195
• PubChem SID: 164297197
• PubChem CID: 55013288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0903274
• LogD (pH = 7.4): 0.07081034
• Log P: 2.0792477
• Molar Refractivity: 71.9033 cm^3
• Polarizability: 27.621414 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%