3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline

C12H14ClN3O — CID 54961449

IUPAC3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
SMILESCc1nccn1CCOc1ccc(N)cc1Cl
InChIInChI=1S/C12H14ClN3O/c1-9-15-4-5-16(9)6-7-17-12-3-2-10(14)8-11(12)13/h2-5,8H,6-7,14H2,1H3
InChIKeyZMWNAFZVSOSVBX-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.51
Rot. Bonds4

About 3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline

3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline (PubChem CID 54961449) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
PubChem CID54961449
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
SMILESCc1nccn1CCOc1ccc(N)cc1Cl
InChIInChI=1S/C12H14ClN3O/c1-9-15-4-5-16(9)6-7-17-12-3-2-10(14)8-11(12)13/h2-5,8H,6-7,14H2,1H3
InChIKeyZMWNAFZVSOSVBX-UHFFFAOYSA-N
XLogP2.51
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
CID 54961547
3-chloro-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]aniline
CID 54961461
3-chloro-4-[(1-methylimidazol-2-yl)methoxy]aniline
CID 11459043
[3-bromo-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methanol
CID 63051116
2-[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493364
1-[5-chloro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 61493141
2-[5-methoxy-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493842
1-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylimidazole
CID 82727722
5-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]benzaldehyde
CID 63324827
4-methoxy-3-[(2-methylimidazol-1-yl)methyl]aniline
CID 43134621
[3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid
CID 63216862
3,5-dichloro-4-[2-(2-methylimidazol-1-yl)ethoxy]benzenesulfonamide
CID 82917892

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline?
The IUPAC name of 3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline (CID 54961449) is 3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline.
What is the SMILES notation for 3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline?
The canonical SMILES for 3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline is Cc1nccn1CCOc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline?
The InChIKey is ZMWNAFZVSOSVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-9-15-4-5-16(9)6-7-17-12-3-2-10(14)8-11(12)13/h2-5,8H,6-7,14H2,1H3.
What are the key properties of 3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline?
3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline has a molecular weight of 251.72 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline is sourced from PubChem (CID 54961449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).