(1-methyl-1,2,3,4-tetrahydroquinolin-4-yl)methanamine

• ChemBase ID: 259548
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(c2c(C(CC1)CN)cccc2)C
• Canonical SMILES: NCC1CCN(c2c1cccc2)C
• InChI: InChI=1S/C11H16N2/c1-13-7-6-9(8-12)10-4-2-3-5-11(10)13/h2-5,9H,6-8,12H2,1H3
• InChIKey: GXBXUDPXGOCGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1,2,3,4-tetrahydroquinolin-4-yl)methanamine
• IUPAC Traditional name: (1-methyl-3,4-dihydro-2H-quinolin-4-yl)methanamine
• Synonyms: (1-methyl-1,2,3,4-tetrahydroquinolin-4-yl)methanamine

Database IDs

• MDL Number: MFCD12912753
• PubChem SID: 164315458
• PubChem CID: 45791428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6794682
• LogD (pH = 7.4): -0.9339032
• Log P: 1.3871592
• Molar Refractivity: 56.455 cm^3
• Polarizability: 21.422153 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%