2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline

C16H16ClN3 — CID 43349889

IUPAC2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline
SMILESCc1cc2ncn(Cc3ccc(Cl)c(N)c3)c2cc1C
InChIInChI=1S/C16H16ClN3/c1-10-5-15-16(6-11(10)2)20(9-19-15)8-12-3-4-13(17)14(18)7-12/h3-7,9H,8,18H2,1-2H3
InChIKeyHVDRJNOZYNWYGL-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.94
Rot. Bonds2

About 2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline

2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline (PubChem CID 43349889) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline
PubChem CID43349889
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline
SMILESCc1cc2ncn(Cc3ccc(Cl)c(N)c3)c2cc1C
InChIInChI=1S/C16H16ClN3/c1-10-5-15-16(6-11(10)2)20(9-19-15)8-12-3-4-13(17)14(18)7-12/h3-7,9H,8,18H2,1-2H3
InChIKeyHVDRJNOZYNWYGL-UHFFFAOYSA-N
XLogP3.94
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[(5,6-dimethylbenzimidazol-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

5-(benzimidazol-1-ylmethyl)-2-chloroaniline
CID 43169019
4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 24700719
1-[(2,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazole
CID 962381
1-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazole
CID 115569491
1-[(6-chloro-2-pyridinyl)methyl]-5,6-dimethylbenzimidazole
CID 79240743
2-chloro-5-[(3-methylindol-1-yl)methyl]aniline
CID 43316655
5-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-ethylpyridin-2-amine
CID 62207142
4-[(5,6-dimethylbenzimidazol-1-yl)methyl]-N-ethylpyridin-2-amine
CID 62464370
1-[(4-chlorophenyl)methyl]-5-methylbenzimidazole
CID 59172203
1-[(5-bromo-3-pyridinyl)methyl]-5,6-dimethylbenzimidazole
CID 115582513
1-[(4-ethylphenyl)methyl]benzimidazol-5-amine
CID 106900793
bis(1-[1-(3,4-dichlorophenyl)ethyl]-6,7-dihydro-5H-cyclopenta[f]benzimidazole);1-[1-(3,4-dichlorophenyl)ethyl]-5,6-dimethylbenzimidazole;1-[1-(3,4-dichlorophenyl)ethyl]-6,6-dimethyl-5,7-dihydrocyclopenta[f]benzimidazole;3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole;1-[(3,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazole
CID 157454201

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline?
The IUPAC name of 2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline (CID 43349889) is 2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline?
The canonical SMILES for 2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline is Cc1cc2ncn(Cc3ccc(Cl)c(N)c3)c2cc1C.
What is the InChIKey of 2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline?
The InChIKey is HVDRJNOZYNWYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-10-5-15-16(6-11(10)2)20(9-19-15)8-12-3-4-13(17)14(18)7-12/h3-7,9H,8,18H2,1-2H3.
What are the key properties of 2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline?
2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline has a molecular weight of 285.78 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline is sourced from PubChem (CID 43349889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).