5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine

C13H14ClN3O2 — CID 62224476

IUPAC5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine
SMILESCCn1c(C)nc(-c2cc(Cl)c3c(c2)OCO3)c1N
InChIInChI=1S/C13H14ClN3O2/c1-3-17-7(2)16-11(13(17)15)8-4-9(14)12-10(5-8)18-6-19-12/h4-5H,3,6,15H2,1-2H3
InChIKeyNLWBFMMVXWTJFC-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.84
Rot. Bonds2

About 5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine

5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine (PubChem CID 62224476) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine.

Molecular Properties

Compound Name5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine
PubChem CID62224476
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine
SMILESCCn1c(C)nc(-c2cc(Cl)c3c(c2)OCO3)c1N
InChIInChI=1S/C13H14ClN3O2/c1-3-17-7(2)16-11(13(17)15)8-4-9(14)12-10(5-8)18-6-19-12/h4-5H,3,6,15H2,1-2H3
InChIKeyNLWBFMMVXWTJFC-UHFFFAOYSA-N
XLogP2.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine?
The IUPAC name of 5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine (CID 62224476) is 5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine.
What is the SMILES notation for 5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine?
The canonical SMILES for 5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine is CCn1c(C)nc(-c2cc(Cl)c3c(c2)OCO3)c1N.
What is the InChIKey of 5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine?
The InChIKey is NLWBFMMVXWTJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-3-17-7(2)16-11(13(17)15)8-4-9(14)12-10(5-8)18-6-19-12/h4-5H,3,6,15H2,1-2H3.
What are the key properties of 5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine?
5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine has a molecular weight of 279.73 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-1,3-benzodioxol-5-yl)-3-ethyl-2-methylimidazol-4-amine is sourced from PubChem (CID 62224476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).