(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)methanamine

• ChemBase ID: 101102
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c12c(OCCN1C)cc(cc2)CN
• Canonical SMILES: NCc1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C10H14N2O/c1-12-4-5-13-10-6-8(7-11)2-3-9(10)12/h2-3,6H,4-5,7,11H2,1H3
• InChIKey: PGIOCCIKSFJJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)methanamine
• IUPAC Traditional name: (4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
• Synonyms: (4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)methylamine

Database IDs

• CAS Number: 946409-08-1
• MDL Number: MFCD11109315
• PubChem SID: 162086770
• PubChem CID: 33589445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1144943
• LogD (pH = 7.4): -1.2124208
• Log P: 0.8778619
• Molar Refractivity: 53.4542 cm^3
• Polarizability: 20.304472 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%