4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline

C12H14ClN3 — CID 24947146

IUPAC4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3/c1-2-16(8-11-7-14-9-15-11)12-5-3-10(13)4-6-12/h3-7,9H,2,8H2,1H3,(H,14,15)
InChIKeyVFLLCPGBKAAPSJ-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.09
Rot. Bonds4

About 4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline

4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline (PubChem CID 24947146) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
PubChem CID24947146
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3/c1-2-16(8-11-7-14-9-15-11)12-5-3-10(13)4-6-12/h3-7,9H,2,8H2,1H3,(H,14,15)
InChIKeyVFLLCPGBKAAPSJ-UHFFFAOYSA-N
XLogP3.09
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-(2-pyridin-4-ylethyl)aniline
CID 59728020
N-ethyl-N-(1H-imidazol-5-ylmethyl)-4-phenylmethoxyaniline
CID 59728086
2-chloro-N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)pyrimidin-4-amine
CID 59728220
3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline
CID 162130757
4-chloro-N-ethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 59728118
N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-methylaniline;3-fluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;N-(1H-imidazol-5-ylmethyl)-N-methylaniline
CID 160512240
N-ethyl-5-fluoro-N-(1H-imidazol-5-ylmethyl)-2-methoxypyrimidin-4-amine
CID 59728160
N-(1H-imidazol-5-ylmethyl)-N-phenylaniline
CID 59728125
1-[(4-chlorophenyl)methyl]-3-[[4-[2-(1H-imidazol-5-yl)ethyl]phenyl]methyl]-1,3-dimethylurea
CID 23368287
4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
CID 24948466
4-chloro-N-ethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 167934252
(1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 81353258

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The IUPAC name of 4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline (CID 24947146) is 4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline.
What is the SMILES notation for 4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The canonical SMILES for 4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline is CCN(Cc1cnc[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The InChIKey is VFLLCPGBKAAPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-2-16(8-11-7-14-9-15-11)12-5-3-10(13)4-6-12/h3-7,9H,2,8H2,1H3,(H,14,15).
What are the key properties of 4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline has a molecular weight of 235.72 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline is sourced from PubChem (CID 24947146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).