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

• ChemBase ID: 272369
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12c(OCCC1CN)cccc2
• Canonical SMILES: NCC1CCOc2c1cccc2
• InChI: InChI=1S/C10H13NO/c11-7-8-5-6-12-10-4-2-1-3-9(8)10/h1-4,8H,5-7,11H2
• InChIKey: XGFJPMBRXFFNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11641516
• PubChem SID: 164328279
• PubChem CID: 13362727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.884336
• LogD (pH = 7.4): -1.1237577
• Log P: 1.1214441
• Molar Refractivity: 48.4896 cm^3
• Polarizability: 19.098463 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.387

Product Information

• Purity: 95%