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

• ChemBase ID: 51109
• Molecular Formular: C9H15ClN2O
• Molecular Mass: 202.6812
• Monoisotopic Mass: 202.08729079
• SMILES: n1c(c2c(o1)CCCC2)CNC.Cl
• Canonical SMILES: CNCc1noc2c1CCCC2.Cl
• InChI: InChI=1S/C9H14N2O.ClH/c1-10-6-8-7-4-2-3-5-9(7)12-11-8;/h10H,2-6H2,1H3;1H
• InChIKey: XPCQADKBFJGPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140254
• PubChem SID: 162055872
• PubChem CID: 45382085

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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false