5-(benzimidazol-1-ylmethyl)-2-chloroaniline

C14H12ClN3 — CID 43169019

IUPAC5-(benzimidazol-1-ylmethyl)-2-chloroaniline
SMILESNc1cc(Cn2cnc3ccccc32)ccc1Cl
InChIInChI=1S/C14H12ClN3/c15-11-6-5-10(7-12(11)16)8-18-9-17-13-3-1-2-4-14(13)18/h1-7,9H,8,16H2
InChIKeyHWLLHRVSRIGUPM-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.32
Rot. Bonds2

About 5-(benzimidazol-1-ylmethyl)-2-chloroaniline

5-(benzimidazol-1-ylmethyl)-2-chloroaniline (PubChem CID 43169019) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-(benzimidazol-1-ylmethyl)-2-chloroaniline.

Molecular Properties

Compound Name5-(benzimidazol-1-ylmethyl)-2-chloroaniline
PubChem CID43169019
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name5-(benzimidazol-1-ylmethyl)-2-chloroaniline
SMILESNc1cc(Cn2cnc3ccccc32)ccc1Cl
InChIInChI=1S/C14H12ClN3/c15-11-6-5-10(7-12(11)16)8-18-9-17-13-3-1-2-4-14(13)18/h1-7,9H,8,16H2
InChIKeyHWLLHRVSRIGUPM-UHFFFAOYSA-N
XLogP3.32
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(5,6-dimethylbenzimidazol-1-yl)methyl]aniline
CID 43349889
1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole
CID 43350320
1-[(3,5-dichlorophenyl)methyl]benzimidazole
CID 150699532
4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
[4-(benzimidazol-1-ylmethyl)-3-chlorophenyl]methanamine
CID 102663221
2-chloro-5-[(2-methylbenzimidazol-1-yl)methyl]aniline
CID 43349882
1-[(3-phenylphenyl)methyl]benzimidazole
CID 53320325
2-chloro-5-[(3-methylindol-1-yl)methyl]aniline
CID 43316655
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447048
3-(benzimidazol-1-ylmethyl)benzenecarbothioamide
CID 24703468
4-(benzimidazol-1-ylmethyl)benzenecarboximidamide
CID 24694539
1-benzylbenzimidazol-5-amine;trihydrochloride
CID 53422372

Frequently Asked Questions

What is the IUPAC name of 5-(benzimidazol-1-ylmethyl)-2-chloroaniline?
The IUPAC name of 5-(benzimidazol-1-ylmethyl)-2-chloroaniline (CID 43169019) is 5-(benzimidazol-1-ylmethyl)-2-chloroaniline.
What is the SMILES notation for 5-(benzimidazol-1-ylmethyl)-2-chloroaniline?
The canonical SMILES for 5-(benzimidazol-1-ylmethyl)-2-chloroaniline is Nc1cc(Cn2cnc3ccccc32)ccc1Cl.
What is the InChIKey of 5-(benzimidazol-1-ylmethyl)-2-chloroaniline?
The InChIKey is HWLLHRVSRIGUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c15-11-6-5-10(7-12(11)16)8-18-9-17-13-3-1-2-4-14(13)18/h1-7,9H,8,16H2.
What are the key properties of 5-(benzimidazol-1-ylmethyl)-2-chloroaniline?
5-(benzimidazol-1-ylmethyl)-2-chloroaniline has a molecular weight of 257.72 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazol-1-ylmethyl)-2-chloroaniline is sourced from PubChem (CID 43169019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).