5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide

C12H16ClN3O — CID 54949514

IUPAC5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(NC(=O)c2cc(N)ccc2Cl)C1
InChIInChI=1S/C12H16ClN3O/c1-16-5-4-9(7-16)15-12(17)10-6-8(14)2-3-11(10)13/h2-3,6,9H,4-5,7,14H2,1H3,(H,15,17)
InChIKeyBMZSQTLJBVLCDW-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.36
Rot. Bonds2

About 5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide

5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 54949514) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide
PubChem CID54949514
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(NC(=O)c2cc(N)ccc2Cl)C1
InChIInChI=1S/C12H16ClN3O/c1-16-5-4-9(7-16)15-12(17)10-6-8(14)2-3-11(10)13/h2-3,6,9H,4-5,7,14H2,1H3,(H,15,17)
InChIKeyBMZSQTLJBVLCDW-UHFFFAOYSA-N
XLogP1.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949912
2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949515
5-amino-2-chloro-N-(4-methylcyclohexyl)benzamide
CID 16796108
5-amino-2-chloro-N-(1-ethylpiperidin-3-yl)benzamide
CID 61170350
5-chloro-2-hydrazinyl-N-(1-methylpyrrolidin-3-yl)benzamide
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3-chloro-2-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
CID 96583038
2-chloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1-methylpiperidin-4-yl)benzamide
CID 56699203
5-amino-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 62160146
5-amino-2-chloro-N-(thiolan-3-yl)benzamide
CID 103062189
2-bromo-N-(1-methylpyrrolidin-3-yl)furan-3-carboxamide
CID 106853762
4-amino-1-methyl-N-(1-methylpyrrolidin-3-yl)pyrrole-2-carboxamide
CID 61461789
2-(methylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949890

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide?
The IUPAC name of 5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide (CID 54949514) is 5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide is CN1CCC(NC(=O)c2cc(N)ccc2Cl)C1.
What is the InChIKey of 5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide?
The InChIKey is BMZSQTLJBVLCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-16-5-4-9(7-16)15-12(17)10-6-8(14)2-3-11(10)13/h2-3,6,9H,4-5,7,14H2,1H3,(H,15,17).
What are the key properties of 5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide?
5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide has a molecular weight of 253.73 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-N-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 54949514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).