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

• ChemBase ID: 264239
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: O1c2c(CC(C1)CN)cccc2
• Canonical SMILES: NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C10H13NO/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-4,8H,5-7,11H2
• InChIKey: CLWNCRSSFMSHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-3-ylmethanamine
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-3-ylmethanamine
• Synonyms: 3,4-dihydro-2H-1-benzopyran-3-ylmethanamine

Database IDs

• MDL Number: MFCD04114627
• PubChem SID: 164320149
• PubChem CID: 4962852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8468207
• LogD (pH = 7.4): -1.1409795
• Log P: 1.1630008
• Molar Refractivity: 48.3908 cm^3
• Polarizability: 19.100012 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%