4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

• ChemBase ID: 265477
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: c12c(C(CCC1(C)C)N)cccc2.Cl
• Canonical SMILES: NC1CCC(c2c1cccc2)(C)C.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12;/h3-6,11H,7-8,13H2,1-2H3;1H
• InChIKey: NKQMVZOVFZNHRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• IUPAC Traditional name: 4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-amine hydrochloride
• Synonyms: 4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

Database IDs

• MDL Number: MFCD14705764
• PubChem SID: 164321387
• PubChem CID: 47002416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.33226234
• LogD (pH = 7.4): 0.41077834
• Log P: 2.6748734
• Molar Refractivity: 55.7369 cm^3
• Polarizability: 22.153267 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 3.105

Product Information

• Purity: 95%