1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine

C13H16ClN3 — CID 82783395

IUPAC1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine
SMILESCC(N)c1ccc(Cc2nccn2C)cc1Cl
InChIInChI=1S/C13H16ClN3/c1-9(15)11-4-3-10(7-12(11)14)8-13-16-5-6-17(13)2/h3-7,9H,8,15H2,1-2H3
InChIKeyLRKYYGCABIZUMU-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.68
Rot. Bonds3

About 1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine

1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine (PubChem CID 82783395) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine
PubChem CID82783395
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine
SMILESCC(N)c1ccc(Cc2nccn2C)cc1Cl
InChIInChI=1S/C13H16ClN3/c1-9(15)11-4-3-10(7-12(11)14)8-13-16-5-6-17(13)2/h3-7,9H,8,15H2,1-2H3
InChIKeyLRKYYGCABIZUMU-UHFFFAOYSA-N
XLogP2.68
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]-N-methylethanamine
CID 82783396
2-[(3-bromo-4-chlorophenyl)methyl]-1-methylimidazole
CID 82561964
2-[(4-chlorophenyl)methyl]-1-methylimidazole
CID 143713939
1-(3,4-dichlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-amine
CID 114530092
N-[1-[2-chloro-4-[(1-ethylimidazol-2-yl)methyl]phenyl]ethyl]propan-1-amine
CID 82772155
(1R)-1-[5-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanamine
CID 104934191
(1R)-1-[4-methyl-2-[(1-methylimidazol-2-yl)methoxy]phenyl]ethanamine
CID 63650710
1-(2,4-dichlorophenyl)-2-(1-methylimidazol-2-yl)ethanol
CID 56692684
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63369043
[4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride
CID 117458507
[1-(4-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propyl]hydrazine
CID 105340398
1-(4-bromo-2-chlorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529322

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine?
The IUPAC name of 1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine (CID 82783395) is 1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine.
What is the SMILES notation for 1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine?
The canonical SMILES for 1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine is CC(N)c1ccc(Cc2nccn2C)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine?
The InChIKey is LRKYYGCABIZUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9(15)11-4-3-10(7-12(11)14)8-13-16-5-6-17(13)2/h3-7,9H,8,15H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine?
1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine has a molecular weight of 249.75 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine is sourced from PubChem (CID 82783395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).