3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline

C12H14ClN3 — CID 107615879

IUPAC3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline
SMILESCCn1ccnc1Cc1ccc(N)cc1Cl
InChIInChI=1S/C12H14ClN3/c1-2-16-6-5-15-12(16)7-9-3-4-10(14)8-11(9)13/h3-6,8H,2,7,14H2,1H3
InChIKeyONLMCTVOUJHLQV-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.73
Rot. Bonds3

About 3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline

3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline (PubChem CID 107615879) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline
PubChem CID107615879
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline
SMILESCCn1ccnc1Cc1ccc(N)cc1Cl
InChIInChI=1S/C12H14ClN3/c1-2-16-6-5-15-12(16)7-9-3-4-10(14)8-11(9)13/h3-6,8H,2,7,14H2,1H3
InChIKeyONLMCTVOUJHLQV-UHFFFAOYSA-N
XLogP2.73
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline 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

3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline
CID 79737831
[2-chloro-5-[(1-ethylimidazol-2-yl)methyl]phenyl]methanamine
CID 114076779
1-(2,4-dichlorophenyl)-3-(1-ethylimidazol-2-yl)propan-2-amine
CID 79751664
3-[(1-ethylimidazol-2-yl)methyl]-5-methylpyridin-2-amine
CID 79761192
4-chloro-6-[(1-ethylimidazol-2-yl)methyl]-2-methylpyrimidine
CID 79738348
3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
CID 54961449
2-[(1-ethylimidazol-2-yl)methyl]pyrimidin-4-amine
CID 116795282
2-chloro-4-[(1-ethylimidazol-2-yl)methyl]-6-methylpyrimidine
CID 79739014
3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline
CID 54961461
3-chloro-4-[(1-methylimidazol-2-yl)methoxy]aniline
CID 11459043
3-[(4-amino-2-chlorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63800485
4-[(1-butylimidazol-2-yl)methyl]aniline
CID 70226116

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline (CID 107615879) is 3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline is CCn1ccnc1Cc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline?
The InChIKey is ONLMCTVOUJHLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-2-16-6-5-15-12(16)7-9-3-4-10(14)8-11(9)13/h3-6,8H,2,7,14H2,1H3.
What are the key properties of 3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline?
3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline has a molecular weight of 235.72 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 107615879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).