2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide

C12H18N4O — CID 54949912

IUPAC2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(N)cc2N)C1
InChIInChI=1S/C12H18N4O/c1-16-5-4-9(7-16)15-12(17)10-3-2-8(13)6-11(10)14/h2-3,6,9H,4-5,7,13-14H2,1H3,(H,15,17)
InChIKeyPOSBTUVFKLKFJC-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.28
Rot. Bonds2

About 2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide

2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 54949912) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide
PubChem CID54949912
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(N)cc2N)C1
InChIInChI=1S/C12H18N4O/c1-16-5-4-9(7-16)15-12(17)10-3-2-8(13)6-11(10)14/h2-3,6,9H,4-5,7,13-14H2,1H3,(H,15,17)
InChIKeyPOSBTUVFKLKFJC-UHFFFAOYSA-N
XLogP0.28
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 ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949515
5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949514
2,4-diamino-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114514867
2-amino-N-(1-methylpiperidin-4-yl)benzamide;dihydrochloride
CID 119946137
4-amino-3-hydroxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 107074871
2-hydroxy-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47375174
5-chloro-2-hydrazinyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 62249311
4-amino-1-methyl-N-(1-methylpyrrolidin-3-yl)pyrrole-2-carboxamide
CID 61461789
5-amino-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 62160146
2-(methylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949890
2-fluoro-3-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 80710472
2-bromo-N-(1-methylpyrrolidin-3-yl)furan-3-carboxamide
CID 106853762

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide?
The IUPAC name of 2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide (CID 54949912) is 2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide is CN1CCC(NC(=O)c2ccc(N)cc2N)C1.
What is the InChIKey of 2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide?
The InChIKey is POSBTUVFKLKFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-16-5-4-9(7-16)15-12(17)10-3-2-8(13)6-11(10)14/h2-3,6,9H,4-5,7,13-14H2,1H3,(H,15,17).
What are the key properties of 2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide?
2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide has a molecular weight of 234.30 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 54949912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).