1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine

C15H21N3O — CID 54036933

IUPAC1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine
SMILESCOCCN(C)c1ccc(N)cc1-c1ccn(C)c1
InChIInChI=1S/C15H21N3O/c1-17-7-6-12(11-17)14-10-13(16)4-5-15(14)18(2)8-9-19-3/h4-7,10-11H,8-9,16H2,1-3H3
InChIKeyLJPVCEUNEDKURR-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.36
Rot. Bonds5

About 1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine

1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine (PubChem CID 54036933) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine
PubChem CID54036933
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine
SMILESCOCCN(C)c1ccc(N)cc1-c1ccn(C)c1
InChIInChI=1S/C15H21N3O/c1-17-7-6-12(11-17)14-10-13(16)4-5-15(14)18(2)8-9-19-3/h4-7,10-11H,8-9,16H2,1-3H3
InChIKeyLJPVCEUNEDKURR-UHFFFAOYSA-N
XLogP2.36
TPSA43.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine?
The IUPAC name of 1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine (CID 54036933) is 1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine is COCCN(C)c1ccc(N)cc1-c1ccn(C)c1.
What is the InChIKey of 1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine?
The InChIKey is LJPVCEUNEDKURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-17-7-6-12(11-17)14-10-13(16)4-5-15(14)18(2)8-9-19-3/h4-7,10-11H,8-9,16H2,1-3H3.
What are the key properties of 1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine?
1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine has a molecular weight of 259.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methoxyethyl)-1-N-methyl-2-(1-methylpyrrol-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 54036933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).