1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide

C12H18N4O — CID 106750593

IUPAC1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1c1ccc(N)c(N)c1
InChIInChI=1S/C12H18N4O/c1-15-12(17)11-3-2-6-16(11)8-4-5-9(13)10(14)7-8/h4-5,7,11H,2-3,6,13-14H2,1H3,(H,15,17)
InChIKeyLWUIUYOJXQOGOM-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.57
Rot. Bonds2

About 1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide

1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 106750593) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID106750593
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1c1ccc(N)c(N)c1
InChIInChI=1S/C12H18N4O/c1-15-12(17)11-3-2-6-16(11)8-4-5-9(13)10(14)7-8/h4-5,7,11H,2-3,6,13-14H2,1H3,(H,15,17)
InChIKeyLWUIUYOJXQOGOM-UHFFFAOYSA-N
XLogP0.57
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.57
H-Bond Donors ≤ 53
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 1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide (CID 106750593) is 1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1c1ccc(N)c(N)c1.
What is the InChIKey of 1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is LWUIUYOJXQOGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-15-12(17)11-3-2-6-16(11)8-4-5-9(13)10(14)7-8/h4-5,7,11H,2-3,6,13-14H2,1H3,(H,15,17).
What are the key properties of 1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide?
1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diaminophenyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 106750593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).