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

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

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

Launch Full Analysis

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).