1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine

C13H17N3O2 — CID 114702940

IUPAC1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine
SMILESCOc1ccc(-n2cncc2C(C)N)cc1OC
InChIInChI=1S/C13H17N3O2/c1-9(14)11-7-15-8-16(11)10-4-5-12(17-2)13(6-10)18-3/h4-9H,14H2,1-3H3
InChIKeyCTKXJFWFUCKZEG-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.91
Rot. Bonds4

About 1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine

1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine (PubChem CID 114702940) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine
PubChem CID114702940
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine
SMILESCOc1ccc(-n2cncc2C(C)N)cc1OC
InChIInChI=1S/C13H17N3O2/c1-9(14)11-7-15-8-16(11)10-4-5-12(17-2)13(6-10)18-3/h4-9H,14H2,1-3H3
InChIKeyCTKXJFWFUCKZEG-UHFFFAOYSA-N
XLogP1.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-(3,4,5-trimethoxyphenyl)imidazol-4-yl]ethanamine
CID 104941610
1-[3-(3,4-dimethylphenyl)imidazol-4-yl]ethanamine
CID 114703383
1-[3-(4-methoxyphenyl)imidazol-4-yl]ethanamine
CID 114702632
1-[3-(3-bromo-4-methoxyphenyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 114706294
1-[3-(3-bromo-4-chlorophenyl)imidazol-4-yl]ethanamine
CID 114706646
1-[3-(3-chloro-4-methylphenyl)imidazol-4-yl]ethanamine
CID 114702831
1-[3-(4-bromophenyl)imidazol-4-yl]ethanamine
CID 114703750
(1R)-1-[3-(3-fluoro-4-methoxyphenyl)imidazol-4-yl]propan-1-amine
CID 104941535
(1R)-1-[3-(6-bromonaphthalen-2-yl)imidazol-4-yl]ethanamine
CID 104943457
1-[3-(4-bromo-3-fluorophenyl)imidazol-4-yl]ethanamine
CID 114706316
1-[3-(3-phenoxyphenyl)imidazol-4-yl]ethanamine
CID 114704938
1-[3-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethanamine
CID 114705178

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine (CID 114702940) is 1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine is COc1ccc(-n2cncc2C(C)N)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine?
The InChIKey is CTKXJFWFUCKZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(14)11-7-15-8-16(11)10-4-5-12(17-2)13(6-10)18-3/h4-9H,14H2,1-3H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine?
1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine has a molecular weight of 247.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 114702940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).