2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline

C12H13ClIN3 — CID 55064679

IUPAC2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline
SMILESCCn1ccnc1CNc1ccc(I)cc1Cl
InChIInChI=1S/C12H13ClIN3/c1-2-17-6-5-15-12(17)8-16-11-4-3-9(14)7-10(11)13/h3-7,16H,2,8H2,1H3
InChIKeyMLWRXWCYGPQHHN-UHFFFAOYSA-N
MW361.61 g/mol
LogP3.77
Rot. Bonds4

About 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline

2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline (PubChem CID 55064679) has the molecular formula C12H13ClIN3 and a molecular weight of 361.61 g/mol. Its IUPAC name is 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline
PubChem CID55064679
Molecular FormulaC12H13ClIN3
Molecular Weight361.61 g/mol
Exact Mass360.98
IUPAC Name2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline
SMILESCCn1ccnc1CNc1ccc(I)cc1Cl
InChIInChI=1S/C12H13ClIN3/c1-2-17-6-5-15-12(17)8-16-11-4-3-9(14)7-10(11)13/h3-7,16H,2,8H2,1H3
InChIKeyMLWRXWCYGPQHHN-UHFFFAOYSA-N
XLogP3.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 53.77
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

2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-iodoaniline
CID 113253408
2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline
CID 113255916
2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline
CID 103478138
3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline
CID 62357562
4-chloro-3-[(1-ethylimidazol-2-yl)methylamino]benzamide
CID 62356563
N-[(1-ethylimidazol-2-yl)methyl]-2-methylpyridin-3-amine
CID 79041847
5,7-dichloro-N-[(1-ethylimidazol-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 62350460
1-butyl-N-(2-chloro-4-iodophenyl)imidazol-2-amine
CID 107605158
5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline
CID 55064819
2-chloro-5-[(1-ethylimidazol-2-yl)methylamino]benzonitrile
CID 62357250
2-chloro-4-iodo-N-(pyridin-2-ylmethyl)aniline
CID 43733694
6-chloro-N-[(1-ethylimidazol-2-yl)methyl]-8-methylquinolin-5-amine
CID 62357068

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline?
The IUPAC name of 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline (CID 55064679) is 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline.
What is the SMILES notation for 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline?
The canonical SMILES for 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline is CCn1ccnc1CNc1ccc(I)cc1Cl.
What is the InChIKey of 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline?
The InChIKey is MLWRXWCYGPQHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClIN3/c1-2-17-6-5-15-12(17)8-16-11-4-3-9(14)7-10(11)13/h3-7,16H,2,8H2,1H3.
What are the key properties of 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline?
2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline has a molecular weight of 361.61 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline is sourced from PubChem (CID 55064679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).