N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine

C12H13BrClN3 — CID 114076658

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine
SMILESClc1cc(CNCCc2ncc[nH]2)ccc1Br
InChIInChI=1S/C12H13BrClN3/c13-10-2-1-9(7-11(10)14)8-15-4-3-12-16-5-6-17-12/h1-2,5-7,15H,3-4,8H2,(H,16,17)
InChIKeyRZKCCXMMBQQFEI-UHFFFAOYSA-N
MW314.61 g/mol
LogP3.16
Rot. Bonds5

About N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine

N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine (PubChem CID 114076658) has the molecular formula C12H13BrClN3 and a molecular weight of 314.61 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine
PubChem CID114076658
Molecular FormulaC12H13BrClN3
Molecular Weight314.61 g/mol
Exact Mass313.00
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine
SMILESClc1cc(CNCCc2ncc[nH]2)ccc1Br
InChIInChI=1S/C12H13BrClN3/c13-10-2-1-9(7-11(10)14)8-15-4-3-12-16-5-6-17-12/h1-2,5-7,15H,3-4,8H2,(H,16,17)
InChIKeyRZKCCXMMBQQFEI-UHFFFAOYSA-N
XLogP3.16
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 105401529
2-(3,4-dichlorophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 115649653
N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
CID 142451886
1-(4-bromo-3-chlorophenyl)-2-(1H-imidazol-2-yl)ethanone
CID 81291362
3-(1H-imidazol-2-yl)-N-(1H-indol-5-ylmethyl)propan-1-amine
CID 102912104
4-[(4-bromo-3-chlorophenyl)methylamino]butan-1-ol
CID 171065990
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
2-bromo-N-[2-(1H-imidazol-2-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106085186
2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335652
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911
2-(5-bromo-2-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 119111554
N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 103581662

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine (CID 114076658) is N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine is Clc1cc(CNCCc2ncc[nH]2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine?
The InChIKey is RZKCCXMMBQQFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3/c13-10-2-1-9(7-11(10)14)8-15-4-3-12-16-5-6-17-12/h1-2,5-7,15H,3-4,8H2,(H,16,17).
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine?
N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine has a molecular weight of 314.61 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)methyl]-2-(1H-imidazol-2-yl)ethanamine is sourced from PubChem (CID 114076658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).