benzyl(oxan-4-ylmethyl)amine

• ChemBase ID: 272993
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: O1CCC(CNCc2ccccc2)CC1
• Canonical SMILES: O1CCC(CC1)CNCc1ccccc1
• InChI: InChI=1S/C13H19NO/c1-2-4-12(5-3-1)10-14-11-13-6-8-15-9-7-13/h1-5,13-14H,6-11H2
• InChIKey: XZPFTZDEAVJQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(oxan-4-ylmethyl)amine; benzyl[(oxan-4-yl)methyl]amine
• IUPAC Traditional name: benzyl(oxan-4-ylmethyl)amine
• Synonyms: benzyl(oxan-4-ylmethyl)amine

Database IDs

• CAS Number: 887978-20-3
• MDL Number: MFCD07371441
• PubChem SID: 164328903
• PubChem CID: 24730042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2702072
• LogD (pH = 7.4): -0.6415258
• Log P: 1.9533815
• Molar Refractivity: 62.5995 cm^3
• Polarizability: 24.730099 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.761

Product Information

• Purity: 95%; 98%