3-(2-methyl-1H-indol-3-yl)propan-1-amine hydrochloride

• ChemBase ID: 34296
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: c1cc2[nH]c(c(c2cc1)CCCN)C.Cl
• Canonical SMILES: NCCCc1c(C)[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C12H16N2.ClH/c1-9-10(6-4-8-13)11-5-2-3-7-12(11)14-9;/h2-3,5,7,14H,4,6,8,13H2,1H3;1H
• InChIKey: ZSUJKQSZPYFNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-indol-3-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(2-methyl-1H-indol-3-yl)propan-1-amine hydrochloride
• Synonyms: 3-(2-Methyl-1H-indol-3-yl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD13250089
• PubChem SID: 160997603
• PubChem CID: 53444466

CALCULATED PROPERTIES

• Acid pKa: 17.414505
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.88942087
• LogD (pH = 7.4): -0.3669371
• Log P: 2.1305676
• Molar Refractivity: 60.1236 cm^3
• Polarizability: 24.380356 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false