(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)(methyl)amine

• ChemBase ID: 17978
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12C(OCCc1cccc2)CNC
• Canonical SMILES: CNCC1OCCc2c1cccc2
• InChI: InChI=1S/C11H15NO/c1-12-8-11-10-5-3-2-4-9(10)6-7-13-11/h2-5,11-12H,6-8H2,1H3
• InChIKey: QRTWLBGCEOIIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)(methyl)amine
• IUPAC Traditional name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)(methyl)amine
• Synonyms: Isochroman-1-ylmethyl-methyl-amine; (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)(methyl)amine

Database IDs

• MDL Number: MFCD00457679
• PubChem SID: 160981285
• PubChem CID: 421184

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5612707
• LogD (pH = 7.4): -0.3451345
• Log P: 1.5842748
• Molar Refractivity: 53.3293 cm^3
• Polarizability: 20.953693 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.29

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%