2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline

C13H17N3O2 — CID 61394101

IUPAC2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(-c2nc(C)c(C)[nH]2)cc1OC
InChIInChI=1S/C13H17N3O2/c1-7-8(2)16-13(15-7)9-5-11(17-3)12(18-4)6-10(9)14/h5-6H,14H2,1-4H3,(H,15,16)
InChIKeyDDUKIXGTUSZZHT-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.29
Rot. Bonds3

About 2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline

2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline (PubChem CID 61394101) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline
PubChem CID61394101
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(-c2nc(C)c(C)[nH]2)cc1OC
InChIInChI=1S/C13H17N3O2/c1-7-8(2)16-13(15-7)9-5-11(17-3)12(18-4)6-10(9)14/h5-6H,14H2,1-4H3,(H,15,16)
InChIKeyDDUKIXGTUSZZHT-UHFFFAOYSA-N
XLogP2.29
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline?
The IUPAC name of 2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline (CID 61394101) is 2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline.
What is the SMILES notation for 2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline?
The canonical SMILES for 2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline is COc1cc(N)c(-c2nc(C)c(C)[nH]2)cc1OC.
What is the InChIKey of 2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline?
The InChIKey is DDUKIXGTUSZZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-7-8(2)16-13(15-7)9-5-11(17-3)12(18-4)6-10(9)14/h5-6H,14H2,1-4H3,(H,15,16).
What are the key properties of 2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline?
2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline has a molecular weight of 247.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline is sourced from PubChem (CID 61394101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).