N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine

C13H15BrClN3 — CID 113337362

IUPACN-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(-c2ccc(Cl)c(Br)c2)[nH]1
InChIInChI=1S/C13H15BrClN3/c1-8(2)16-6-10-7-17-13(18-10)9-3-4-12(15)11(14)5-9/h3-5,7-8,16H,6H2,1-2H3,(H,17,18)
InChIKeySSFXLXBFFWGDCR-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.99
Rot. Bonds4

About N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine

N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine (PubChem CID 113337362) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
PubChem CID113337362
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC NameN-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(-c2ccc(Cl)c(Br)c2)[nH]1
InChIInChI=1S/C13H15BrClN3/c1-8(2)16-6-10-7-17-13(18-10)9-3-4-12(15)11(14)5-9/h3-5,7-8,16H,6H2,1-2H3,(H,17,18)
InChIKeySSFXLXBFFWGDCR-UHFFFAOYSA-N
XLogP3.99
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(4-bromophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109316
N-[[2-(4-fluorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109262
N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 106849877
N-[[2-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 55177864
2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 114206197
N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
N-[[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 107992758
N-[[2-(3-bromo-4-fluorophenyl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine
CID 82802315
methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate
CID 115568384
N-[[2-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114365441
N-methyl-1-[2-(4-propan-2-ylphenyl)-1H-imidazol-5-yl]methanamine
CID 55178244
N-[[2-(furan-2-yl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109298

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine (CID 113337362) is N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine is CC(C)NCc1cnc(-c2ccc(Cl)c(Br)c2)[nH]1.
What is the InChIKey of N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine?
The InChIKey is SSFXLXBFFWGDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-8(2)16-6-10-7-17-13(18-10)9-3-4-12(15)11(14)5-9/h3-5,7-8,16H,6H2,1-2H3,(H,17,18).
What are the key properties of N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine?
N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine has a molecular weight of 328.64 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-4-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 113337362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).