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

C11H12ClN3O — CID 70342807

IUPAC3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline
SMILESCC(Oc1ccc(N)cc1Cl)c1ncc[nH]1
InChIInChI=1S/C11H12ClN3O/c1-7(11-14-4-5-15-11)16-10-3-2-8(13)6-9(10)12/h2-7H,13H2,1H3,(H,14,15)
InChIKeyLNFJWELPLMBOTQ-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.79
Rot. Bonds3

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

3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline (PubChem CID 70342807) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline
PubChem CID70342807
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline
SMILESCC(Oc1ccc(N)cc1Cl)c1ncc[nH]1
InChIInChI=1S/C11H12ClN3O/c1-7(11-14-4-5-15-11)16-10-3-2-8(13)6-9(10)12/h2-7H,13H2,1H3,(H,14,15)
InChIKeyLNFJWELPLMBOTQ-UHFFFAOYSA-N
XLogP2.79
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline?
The IUPAC name of 3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline (CID 70342807) is 3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline.
What is the SMILES notation for 3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline?
The canonical SMILES for 3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline is CC(Oc1ccc(N)cc1Cl)c1ncc[nH]1.
What is the InChIKey of 3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline?
The InChIKey is LNFJWELPLMBOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-7(11-14-4-5-15-11)16-10-3-2-8(13)6-9(10)12/h2-7H,13H2,1H3,(H,14,15).
What are the key properties of 3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline?
3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline has a molecular weight of 237.69 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(1H-imidazol-2-yl)ethoxy]aniline is sourced from PubChem (CID 70342807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).