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

C16H16BrN3 — CID 61020848

IUPAC3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline
SMILESCCn1c(CNc2cccc(Br)c2)nc2ccccc21
InChIInChI=1S/C16H16BrN3/c1-2-20-15-9-4-3-8-14(15)19-16(20)11-18-13-7-5-6-12(17)10-13/h3-10,18H,2,11H2,1H3
InChIKeyUAGNXRJSJSKVPZ-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.43
Rot. Bonds4

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

3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline (PubChem CID 61020848) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline
PubChem CID61020848
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline
SMILESCCn1c(CNc2cccc(Br)c2)nc2ccccc21
InChIInChI=1S/C16H16BrN3/c1-2-20-15-9-4-3-8-14(15)19-16(20)11-18-13-7-5-6-12(17)10-13/h3-10,18H,2,11H2,1H3
InChIKeyUAGNXRJSJSKVPZ-UHFFFAOYSA-N
XLogP4.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-ethylbenzimidazol-2-yl)methylamino]benzonitrile
CID 61020625
4-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-fluoroaniline
CID 61020055
N-[(1-ethylbenzimidazol-2-yl)methyl]-6-fluoropyridin-3-amine
CID 103825866
N-[(5-bromo-1-ethylbenzimidazol-2-yl)methyl]-4-chloroaniline
CID 60837375
(1-ethylbenzimidazol-2-yl)methylhydrazine
CID 53275104
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylaniline
CID 61020284
N-[(1-ethylbenzimidazol-2-yl)methyl]-2,2-difluoroethanamine
CID 113303573
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylpyrimidin-4-amine
CID 135109990
2-(anilinomethyl)-1-ethyl-N-hydroxybenzimidazole-5-carboxamide
CID 177372410
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylpentan-2-amine
CID 115621638
N-[(1-ethylbenzimidazol-2-yl)methyl]-3,3-dimethylbutan-1-amine
CID 115574819
3-bromo-N-[5-(1-ethylbenzimidazol-2-yl)pentyl]benzamide
CID 16990563

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline (CID 61020848) is 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline is CCn1c(CNc2cccc(Br)c2)nc2ccccc21.
What is the InChIKey of 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is UAGNXRJSJSKVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-2-20-15-9-4-3-8-14(15)19-16(20)11-18-13-7-5-6-12(17)10-13/h3-10,18H,2,11H2,1H3.
What are the key properties of 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline?
3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 330.23 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 61020848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).