2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone

C13H18ClN3O — CID 61438204

IUPAC2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)c1ccc(Cl)cc1N
InChIInChI=1S/C13H18ClN3O/c1-16(9-13(18)17-6-2-3-7-17)12-5-4-10(14)8-11(12)15/h4-5,8H,2-3,6-7,9,15H2,1H3
InChIKeyRZZPAPOCWIGQTH-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.98
Rot. Bonds3

About 2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone

2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 61438204) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone
PubChem CID61438204
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)c1ccc(Cl)cc1N
InChIInChI=1S/C13H18ClN3O/c1-16(9-13(18)17-6-2-3-7-17)12-5-4-10(14)8-11(12)15/h4-5,8H,2-3,6-7,9,15H2,1H3
InChIKeyRZZPAPOCWIGQTH-UHFFFAOYSA-N
XLogP1.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzamide
CID 61438484
2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 62102227
2-(2-amino-N-methylanilino)-1-pyrrolidin-1-ylethanone
CID 61438205
2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone
CID 61441999
2-(2-amino-4-chlorophenyl)sulfonyl-1-piperidin-1-ylethanone
CID 81175594
2-[(5-aminoquinolin-8-yl)-methylamino]-1-pyrrolidin-1-ylethanone
CID 61438533
1-(azepan-1-yl)-2-(3,4-difluoro-N-methylanilino)ethanone
CID 60572912
2-amino-5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzamide
CID 61440357
3-amino-2,6-difluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 79759555
5-chloro-2-methoxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 6493711
N-[4-chloro-2-(trifluoromethyl)phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 113179337
2-(2-amino-5-chlorophenyl)sulfonyl-1-piperidin-1-ylethanone
CID 81180590

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone (CID 61438204) is 2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)c1ccc(Cl)cc1N.
What is the InChIKey of 2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is RZZPAPOCWIGQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-16(9-13(18)17-6-2-3-7-17)12-5-4-10(14)8-11(12)15/h4-5,8H,2-3,6-7,9,15H2,1H3.
What are the key properties of 2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone?
2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 267.76 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 61438204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).