2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline

C16H15ClIN3 — CID 43733682

IUPAC2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline
SMILESCC(Nc1ccc(I)cc1Cl)c1nc2ccccc2n1C
InChIInChI=1S/C16H15ClIN3/c1-10(19-13-8-7-11(18)9-12(13)17)16-20-14-5-3-4-6-15(14)21(16)2/h3-10,19H,1-2H3
InChIKeyGMXUNWAOSRDYND-UHFFFAOYSA-N
MW411.67 g/mol
LogP5.00
Rot. Bonds3

About 2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline

2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline (PubChem CID 43733682) has the molecular formula C16H15ClIN3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline
PubChem CID43733682
Molecular FormulaC16H15ClIN3
Molecular Weight411.67 g/mol
Exact Mass411.00
IUPAC Name2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline
SMILESCC(Nc1ccc(I)cc1Cl)c1nc2ccccc2n1C
InChIInChI=1S/C16H15ClIN3/c1-10(19-13-8-7-11(18)9-12(13)17)16-20-14-5-3-4-6-15(14)21(16)2/h3-10,19H,1-2H3
InChIKeyGMXUNWAOSRDYND-UHFFFAOYSA-N
XLogP5.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline
CID 43195422
N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline
CID 43190024
N-[1-(1-methylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 43190090
4-bromo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline
CID 43194560
2,6-difluoro-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline
CID 43123935
3-fluoro-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline
CID 43194264
3-ethyl-1-methyl-N-[1-(1-methylbenzimidazol-2-yl)ethyl]pyrazol-4-amine
CID 103932470
2-chloro-4-iodo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43788776
N-[1-(1-methylbenzimidazol-2-yl)ethyl]pyridin-3-amine
CID 43190607
N-methoxy-1-(1-methylbenzimidazol-2-yl)ethanamine
CID 82706490
N-[1-(1-methylbenzimidazol-2-yl)ethyl]thiophen-3-amine
CID 66351451
N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]formamide
CID 7574617

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline?
The IUPAC name of 2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline (CID 43733682) is 2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline.
What is the SMILES notation for 2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline?
The canonical SMILES for 2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline is CC(Nc1ccc(I)cc1Cl)c1nc2ccccc2n1C.
What is the InChIKey of 2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline?
The InChIKey is GMXUNWAOSRDYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClIN3/c1-10(19-13-8-7-11(18)9-12(13)17)16-20-14-5-3-4-6-15(14)21(16)2/h3-10,19H,1-2H3.
What are the key properties of 2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline?
2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline has a molecular weight of 411.67 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-N-[1-(1-methylbenzimidazol-2-yl)ethyl]aniline is sourced from PubChem (CID 43733682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).