methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase ID: 308964
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: n1c(c2c(o1)CCCC2)CNC
• Canonical SMILES: CNCc1noc2c1CCCC2
• InChI: InChI=1S/C9H14N2O/c1-10-6-8-7-4-2-3-5-9(7)12-11-8/h10H,2-6H2,1H3
• InChIKey: WHFJWJYDAIHSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC Traditional name: methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• Synonyms: N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)methanamine

Database IDs

• CAS Number: 893639-28-6
• MDL Number: MFCD08701275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1886326
• LogD (pH = 7.4): 0.5405892
• Log P: 1.1939598
• Molar Refractivity: 47.7395 cm^3
• Polarizability: 17.999598 Å^3
• Polar Surface Area: 38.06 Å^2