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

C16H16ClN3 — CID 63745945

IUPAC3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline
SMILESCCc1nc2ccccc2n1Cc1c(N)cccc1Cl
InChIInChI=1S/C16H16ClN3/c1-2-16-19-14-8-3-4-9-15(14)20(16)10-11-12(17)6-5-7-13(11)18/h3-9H,2,10,18H2,1H3
InChIKeyJYTZYKSIJQJDFH-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.88
Rot. Bonds3

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

3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline (PubChem CID 63745945) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline
PubChem CID63745945
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline
SMILESCCc1nc2ccccc2n1Cc1c(N)cccc1Cl
InChIInChI=1S/C16H16ClN3/c1-2-16-19-14-8-3-4-9-15(14)20(16)10-11-12(17)6-5-7-13(11)18/h3-9H,2,10,18H2,1H3
InChIKeyJYTZYKSIJQJDFH-UHFFFAOYSA-N
XLogP3.88
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-[(2-ethylbenzimidazol-1-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

2-[(2-ethylbenzimidazol-1-yl)methyl]-3-fluoroaniline
CID 63331439
3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propan-1-ol
CID 2992677
2-[(4-chlorophenyl)methyl]-1-[(2,6-dichlorophenyl)methyl]benzimidazole
CID 18878418
1-[(2-chloro-6-fluorophenyl)methyl]-2-(methoxymethyl)benzimidazole
CID 718215
1-[(2,6-dichlorophenyl)methyl]-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987371
3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propan-1-ol
CID 2947354
1-[(2,6-dichlorophenyl)methyl]-2-methylsulfanylbenzimidazole
CID 804558
5-[(2-ethylbenzimidazol-1-yl)methyl]pyrazin-2-amine
CID 103057307
4-[[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]morpholine
CID 6494342
N-[2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
CID 16974719
N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide
CID 16980824
4-[(2-ethylbenzimidazol-1-yl)methyl]thiadiazol-5-amine
CID 55177426

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline?
The IUPAC name of 3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline (CID 63745945) is 3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline?
The canonical SMILES for 3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline is CCc1nc2ccccc2n1Cc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline?
The InChIKey is JYTZYKSIJQJDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-2-16-19-14-8-3-4-9-15(14)20(16)10-11-12(17)6-5-7-13(11)18/h3-9H,2,10,18H2,1H3.
What are the key properties of 3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline?
3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline has a molecular weight of 285.78 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2-ethylbenzimidazol-1-yl)methyl]aniline is sourced from PubChem (CID 63745945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).