(1H-indol-3-ylmethyl)(methyl)amine

• ChemBase ID: 90846
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: [nH]1c2c(cccc2)c(c1)CNC
• Canonical SMILES: CNCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H12N2/c1-11-6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,11-12H,6H2,1H3
• InChIKey: BIFJNBXQXNWYOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-3-ylmethyl)(methyl)amine; [(1H-indol-3-yl)methyl](methyl)amine
• IUPAC Traditional name: (1H-indol-3-ylmethyl)(methyl)amine
• Synonyms: N-Methyl-N-[1H-indol-3-yl)methyl]amine 97%; N-METHYL-N-[(1H-INDOL-3-YL)METHYL]AMINE

Database IDs

• CAS Number: 36284-95-4
• MDL Number: MFCD03011586
• PubChem SID: 162077555
• PubChem CID: 96388

CALCULATED PROPERTIES

• Acid pKa: 15.976089
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.5801331
• LogD (pH = 7.4): -0.76896036
• Log P: 1.6303567
• Molar Refractivity: 50.3925 cm^3
• Polarizability: 20.854822 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%