1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine

C17H19ClN4O — CID 118858593

IUPAC1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine
SMILESCN(C)c1nc2cc(N)ccc2n1CCOc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O/c1-21(2)17-20-15-11-13(19)5-8-16(15)22(17)9-10-23-14-6-3-12(18)4-7-14/h3-8,11H,9-10,19H2,1-2H3
InChIKeyPXVCVHFFAFGAFB-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.42
Rot. Bonds5

About 1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine

1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine (PubChem CID 118858593) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine
PubChem CID118858593
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine
SMILESCN(C)c1nc2cc(N)ccc2n1CCOc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O/c1-21(2)17-20-15-11-13(19)5-8-16(15)22(17)9-10-23-14-6-3-12(18)4-7-14/h3-8,11H,9-10,19H2,1-2H3
InChIKeyPXVCVHFFAFGAFB-UHFFFAOYSA-N
XLogP3.42
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine (CID 118858593) is 1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine is CN(C)c1nc2cc(N)ccc2n1CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine?
The InChIKey is PXVCVHFFAFGAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-21(2)17-20-15-11-13(19)5-8-16(15)22(17)9-10-23-14-6-3-12(18)4-7-14/h3-8,11H,9-10,19H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine?
1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine has a molecular weight of 330.82 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-2-N,2-N-dimethylbenzimidazole-2,5-diamine is sourced from PubChem (CID 118858593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).