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

• ChemBase ID: 281672
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c12c(C(CCC1(C)C)N)cccc2
• Canonical SMILES: NC1CCC(c2c1cccc2)(C)C
• InChI: InChI=1S/C12H17N/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-6,11H,7-8,13H2,1-2H3
• InChIKey: PQWSVQOVSHHKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10692707
• PubChem SID: 180667203
• PubChem CID: 43147300

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

• Hydrophobicity(logP): 3.105

Product Information

• Purity: 95%