N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine

C13H16ClN3 — CID 107973322

IUPACN-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1)c1cn(C)cn1
InChIInChI=1S/C13H16ClN3/c1-3-15-13(12-8-17(2)9-16-12)10-4-6-11(14)7-5-10/h4-9,13,15H,3H2,1-2H3
InChIKeyTVCSLBDIXFONCW-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.77
Rot. Bonds4

About N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine

N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine (PubChem CID 107973322) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine
PubChem CID107973322
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1)c1cn(C)cn1
InChIInChI=1S/C13H16ClN3/c1-3-15-13(12-8-17(2)9-16-12)10-4-6-11(14)7-5-10/h4-9,13,15H,3H2,1-2H3
InChIKeyTVCSLBDIXFONCW-UHFFFAOYSA-N
XLogP2.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methylimidazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 107974876
N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107978068
N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 107975197
N-[(2-chloro-5-fluorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107977844
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107978064
N-[(3-ethylphenyl)-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107976676
N-[(1-methylimidazol-2-yl)-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107975384
N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107976854
N-ethyl-1-(1-methylimidazol-4-yl)propan-1-amine
CID 107973398
2-(4-chlorophenyl)-1-(1-methylimidazol-4-yl)ethanol
CID 107978119
N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107978081
[(3,4-difluorophenyl)-(1-methylimidazol-4-yl)methyl]hydrazine
CID 107979097

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine (CID 107973322) is N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine is CCNC(c1ccc(Cl)cc1)c1cn(C)cn1.
What is the InChIKey of N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine?
The InChIKey is TVCSLBDIXFONCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-3-15-13(12-8-17(2)9-16-12)10-4-6-11(14)7-5-10/h4-9,13,15H,3H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine?
N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine has a molecular weight of 249.75 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 107973322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).