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

C16H13BrClN3 — CID 83232606

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline
SMILESClc1ccc(CNc2ccc(-c3cnc[nH]3)cc2)cc1Br
InChIInChI=1S/C16H13BrClN3/c17-14-7-11(1-6-15(14)18)8-20-13-4-2-12(3-5-13)16-9-19-10-21-16/h1-7,9-10,20H,8H2,(H,19,21)
InChIKeyNRRBSNDCZLLATP-UHFFFAOYSA-N
MW362.66 g/mol
LogP5.10
Rot. Bonds4

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

N-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline (PubChem CID 83232606) has the molecular formula C16H13BrClN3 and a molecular weight of 362.66 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline
PubChem CID83232606
Molecular FormulaC16H13BrClN3
Molecular Weight362.66 g/mol
Exact Mass361.00
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline
SMILESClc1ccc(CNc2ccc(-c3cnc[nH]3)cc2)cc1Br
InChIInChI=1S/C16H13BrClN3/c17-14-7-11(1-6-15(14)18)8-20-13-4-2-12(3-5-13)16-9-19-10-21-16/h1-7,9-10,20H,8H2,(H,19,21)
InChIKeyNRRBSNDCZLLATP-UHFFFAOYSA-N
XLogP5.10
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.66
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline
CID 43722402
4-(1H-imidazol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43722371
4-[[4-(1H-imidazol-5-yl)anilino]methyl]benzonitrile
CID 43722436
4-(1H-imidazol-5-yl)-N-(thiophen-3-ylmethyl)aniline
CID 43722426
2-bromo-6-[[4-(1H-imidazol-5-yl)anilino]methyl]phenol
CID 61391383
3-(1H-imidazol-5-yl)-N-[(4-phenylphenyl)methyl]aniline
CID 6482257
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809
N-[(3-bromo-4-chlorophenyl)methyl]quinoxalin-6-amine
CID 83230495
N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 83235363
2-[[4-(1H-imidazol-5-yl)anilino]methyl]aniline
CID 66387858
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
4-(1H-imidazol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132582

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline (CID 83232606) is N-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline is Clc1ccc(CNc2ccc(-c3cnc[nH]3)cc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline?
The InChIKey is NRRBSNDCZLLATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3/c17-14-7-11(1-6-15(14)18)8-20-13-4-2-12(3-5-13)16-9-19-10-21-16/h1-7,9-10,20H,8H2,(H,19,21).
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline?
N-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline has a molecular weight of 362.66 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)aniline is sourced from PubChem (CID 83232606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).