3-{[(3-chloro-1H-indol-2-yl)methyl]amino}propan-1-ol hydrochloride

• ChemBase ID: 23925
• Molecular Formular: C12H16Cl2N2O
• Molecular Mass: 275.17424
• Monoisotopic Mass: 274.0639685
• SMILES: c12c(c(c([nH]1)CNCCCO)Cl)cccc2.Cl
• Canonical SMILES: OCCCNCc1[nH]c2c(c1Cl)cccc2.Cl
• InChI: InChI=1S/C12H15ClN2O.ClH/c13-12-9-4-1-2-5-10(9)15-11(12)8-14-6-3-7-16;/h1-2,4-5,14-16H,3,6-8H2;1H
• InChIKey: RBEGJOFIFDQERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-chloro-1H-indol-2-yl)methyl]amino}propan-1-ol hydrochloride
• IUPAC Traditional name: 3-{[(3-chloro-1H-indol-2-yl)methyl]amino}propan-1-ol hydrochloride
• Synonyms: 3-[(3-Chloro-1H-indol-2-ylmethyl)-amino]-propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD01211326
• PubChem SID: 160987232
• PubChem CID: 46735887

CALCULATED PROPERTIES

• Acid pKa: 14.214618
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.1571935
• LogD (pH = 7.4): 0.556798
• Log P: 1.5242602
• Molar Refractivity: 66.2325 cm^3
• Polarizability: 26.931955 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false