2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

C13H18ClN3O — CID 114137909

IUPAC2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCN1CCCC1CNC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C13H18ClN3O/c1-17-7-3-4-9(17)8-16-13(18)10-5-2-6-11(14)12(10)15/h2,5-6,9H,3-4,7-8,15H2,1H3,(H,16,18)
InChIKeyFHLGUJPESMMNMV-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.75
Rot. Bonds3

About 2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (PubChem CID 114137909) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
PubChem CID114137909
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCN1CCCC1CNC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C13H18ClN3O/c1-17-7-3-4-9(17)8-16-13(18)10-5-2-6-11(14)12(10)15/h2,5-6,9H,3-4,7-8,15H2,1H3,(H,16,18)
InChIKeyFHLGUJPESMMNMV-UHFFFAOYSA-N
XLogP1.75
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.75
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-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103733778
2-amino-3-chloro-N-(cyclopentylmethyl)benzamide
CID 115540050
2-amino-3-chloro-N-(cyclobutylmethyl)benzamide
CID 115540048
2-fluoro-3-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81480197
4-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-3-carboxamide
CID 103872767
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 47416436
2-chloro-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107027003
2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103800126
N-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole-7-carboxamide
CID 103707474
3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106021732
3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 112578645
2-amino-6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 55244322

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (CID 114137909) is 2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is CN1CCCC1CNC(=O)c1cccc(Cl)c1N.
What is the InChIKey of 2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The InChIKey is FHLGUJPESMMNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-17-7-3-4-9(17)8-16-13(18)10-5-2-6-11(14)12(10)15/h2,5-6,9H,3-4,7-8,15H2,1H3,(H,16,18).
What are the key properties of 2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide has a molecular weight of 267.76 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 114137909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).