2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

• ChemBase ID: 30823
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: O1c2c(C(CC1(C)C)N)cccc2.Cl
• Canonical SMILES: NC1CC(C)(C)Oc2c1cccc2.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11;/h3-6,9H,7,12H2,1-2H3;1H
• InChIKey: OHBAWAXGKXWFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: 2,2-dimethyl-3,4-dihydro-1-benzopyran-4-amine hydrochloride
• Synonyms: 2,2-Dimethyl-chroman-4-ylamine hydrochloride

Database IDs

• MDL Number: MFCD11506511
• PubChem SID: 160994130
• PubChem CID: 21257058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3520358
• LogD (pH = 7.4): -0.14652169
• Log P: 1.5866965
• Molar Refractivity: 52.6182 cm^3
• Polarizability: 21.019848 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false