3,4-dihydro-1H-2-benzopyran-1-ylmethanamine

• ChemBase ID: 306776
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12C(OCCc1cccc2)CN
• Canonical SMILES: NCC1OCCc2c1cccc2
• InChI: InChI=1S/C10H13NO/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10H,5-7,11H2
• InChIKey: ILJDAFPFCCVDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-2-benzopyran-1-ylmethanamine
• IUPAC Traditional name: 3,4-dihydro-1H-2-benzopyran-1-ylmethanamine
• Synonyms: (3,4-dihydro-1H-isochromen-1-ylmethyl)amine

Database IDs

• CAS Number: 19158-90-8
• MDL Number: MFCD00457645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7596017
• LogD (pH = 7.4): -0.4643135
• Log P: 1.1516943
• Molar Refractivity: 48.5547 cm^3
• Polarizability: 19.108198 Å^3
• Polar Surface Area: 35.25 Å^2