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

C13H16ClN3 — CID 62357562

IUPAC3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline
SMILESCCn1ccnc1CNc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-3-17-7-6-15-13(17)9-16-11-5-4-10(2)12(14)8-11/h4-8,16H,3,9H2,1-2H3
InChIKeyMOWKDNJRMDESFF-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.48
Rot. Bonds4

About 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline

3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline (PubChem CID 62357562) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline
PubChem CID62357562
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline
SMILESCCn1ccnc1CNc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-3-17-7-6-15-13(17)9-16-11-5-4-10(2)12(14)8-11/h4-8,16H,3,9H2,1-2H3
InChIKeyMOWKDNJRMDESFF-UHFFFAOYSA-N
XLogP3.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[(1-ethylimidazol-2-yl)methylamino]benzonitrile
CID 62357250
N-[(1-ethylimidazol-2-yl)methyl]-4-methyl-3-(tetrazol-1-yl)aniline
CID 62351165
3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline
CID 115693757
3-ethyl-N-[(1-ethylimidazol-2-yl)methyl]aniline
CID 62356031
N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 62356540
3-fluoro-4-methyl-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62957177
N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 103756695
6-chloro-N-[(1-ethylimidazol-2-yl)methyl]-8-methylquinolin-5-amine
CID 62357068
3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62955275
2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline
CID 55064679
2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline
CID 113255916
[3-[(1-ethylimidazol-2-yl)methylamino]phenyl]methanol
CID 62357927

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline (CID 62357562) is 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline is CCn1ccnc1CNc1ccc(C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline?
The InChIKey is MOWKDNJRMDESFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-3-17-7-6-15-13(17)9-16-11-5-4-10(2)12(14)8-11/h4-8,16H,3,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline?
3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline has a molecular weight of 249.75 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline is sourced from PubChem (CID 62357562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).