3-(benzimidazol-1-ylmethyl)-2-bromoaniline

C14H12BrN3 — CID 114048546

IUPAC3-(benzimidazol-1-ylmethyl)-2-bromoaniline
SMILESNc1cccc(Cn2cnc3ccccc32)c1Br
InChIInChI=1S/C14H12BrN3/c15-14-10(4-3-5-11(14)16)8-18-9-17-12-6-1-2-7-13(12)18/h1-7,9H,8,16H2
InChIKeyBWQCOGBKCNEQSA-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.43
Rot. Bonds2

About 3-(benzimidazol-1-ylmethyl)-2-bromoaniline

3-(benzimidazol-1-ylmethyl)-2-bromoaniline (PubChem CID 114048546) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-2-bromoaniline.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-2-bromoaniline
PubChem CID114048546
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name3-(benzimidazol-1-ylmethyl)-2-bromoaniline
SMILESNc1cccc(Cn2cnc3ccccc32)c1Br
InChIInChI=1S/C14H12BrN3/c15-14-10(4-3-5-11(14)16)8-18-9-17-12-6-1-2-7-13(12)18/h1-7,9H,8,16H2
InChIKeyBWQCOGBKCNEQSA-UHFFFAOYSA-N
XLogP3.43
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.43
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-(benzimidazol-1-ylmethyl)-5-fluoroaniline
CID 64768227
4,5-bis(benzimidazol-1-ylmethyl)acridine
CID 102172067
1-[(2-propoxyphenyl)methyl]benzimidazole
CID 15840178
1-[(2-bromophenyl)methyl]benzimidazol-5-amine
CID 62508387
2-(benzimidazol-1-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 130231841
3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylaniline
CID 156644269
5-(benzimidazol-1-ylmethyl)-2-chloroaniline
CID 43169019
2-(benzimidazol-1-ylmethyl)-6-phenylbenzoic acid
CID 154459870
1-[(2,5-dimethylphenyl)methyl]benzimidazole
CID 830340
3-(benzimidazol-1-ylmethyl)pyridine-2-carboximidamide
CID 62894396
4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
[4-(benzimidazol-1-ylmethyl)-3-chlorophenyl]methanamine
CID 102663221

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-2-bromoaniline?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-2-bromoaniline (CID 114048546) is 3-(benzimidazol-1-ylmethyl)-2-bromoaniline.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-2-bromoaniline?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-2-bromoaniline is Nc1cccc(Cn2cnc3ccccc32)c1Br.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-2-bromoaniline?
The InChIKey is BWQCOGBKCNEQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c15-14-10(4-3-5-11(14)16)8-18-9-17-12-6-1-2-7-13(12)18/h1-7,9H,8,16H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-2-bromoaniline?
3-(benzimidazol-1-ylmethyl)-2-bromoaniline has a molecular weight of 302.18 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-2-bromoaniline is sourced from PubChem (CID 114048546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).