2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine

C16H22ClN3 — CID 19429413

IUPAC2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine
SMILESCc1cncn1CCCNC(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3/c1-13-11-18-12-20(13)10-4-9-19-16(2,3)14-5-7-15(17)8-6-14/h5-8,11-12,19H,4,9-10H2,1-3H3
InChIKeyOBWHDGUMBXXDOQ-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.76
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine

2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine (PubChem CID 19429413) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine
PubChem CID19429413
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine
SMILESCc1cncn1CCCNC(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3/c1-13-11-18-12-20(13)10-4-9-19-16(2,3)14-5-7-15(17)8-6-14/h5-8,11-12,19H,4,9-10H2,1-3H3
InChIKeyOBWHDGUMBXXDOQ-UHFFFAOYSA-N
XLogP3.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine?
The IUPAC name of 2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine (CID 19429413) is 2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine is Cc1cncn1CCCNC(C)(C)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine?
The InChIKey is OBWHDGUMBXXDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-13-11-18-12-20(13)10-4-9-19-16(2,3)14-5-7-15(17)8-6-14/h5-8,11-12,19H,4,9-10H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine?
2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine has a molecular weight of 291.83 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propan-2-amine is sourced from PubChem (CID 19429413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).