2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide

C12H16ClN3O — CID 54949515

IUPAC2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Cl)cc2N)C1
InChIInChI=1S/C12H16ClN3O/c1-16-5-4-9(7-16)15-12(17)10-3-2-8(13)6-11(10)14/h2-3,6,9H,4-5,7,14H2,1H3,(H,15,17)
InChIKeyCMDYRLGXWKDFKN-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.36
Rot. Bonds2

About 2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide

2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 54949515) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide
PubChem CID54949515
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Cl)cc2N)C1
InChIInChI=1S/C12H16ClN3O/c1-16-5-4-9(7-16)15-12(17)10-3-2-8(13)6-11(10)14/h2-3,6,9H,4-5,7,14H2,1H3,(H,15,17)
InChIKeyCMDYRLGXWKDFKN-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide?
The IUPAC name of 2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide (CID 54949515) is 2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide is CN1CCC(NC(=O)c2ccc(Cl)cc2N)C1.
What is the InChIKey of 2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide?
The InChIKey is CMDYRLGXWKDFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-16-5-4-9(7-16)15-12(17)10-3-2-8(13)6-11(10)14/h2-3,6,9H,4-5,7,14H2,1H3,(H,15,17).
What are the key properties of 2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide?
2-amino-4-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 2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 54949515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).