N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine

C13H16ClN3 — CID 63109257

IUPACN-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(-c2ccccc2Cl)[nH]1
InChIInChI=1S/C13H16ClN3/c1-2-7-15-8-10-9-16-13(17-10)11-5-3-4-6-12(11)14/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyBPIVBQHWZAHMMW-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.23
Rot. Bonds5

About N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine

N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine (PubChem CID 63109257) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
PubChem CID63109257
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(-c2ccccc2Cl)[nH]1
InChIInChI=1S/C13H16ClN3/c1-2-7-15-8-10-9-16-13(17-10)11-5-3-4-6-12(11)14/h3-6,9,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyBPIVBQHWZAHMMW-UHFFFAOYSA-N
XLogP3.23
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine (CID 63109257) is N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(-c2ccccc2Cl)[nH]1.
What is the InChIKey of N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The InChIKey is BPIVBQHWZAHMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-2-7-15-8-10-9-16-13(17-10)11-5-3-4-6-12(11)14/h3-6,9,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine has a molecular weight of 249.75 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 63109257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).