2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one

C14H18BrClN2O — CID 104723342

IUPAC2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(Br)c(NC(C)C(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C14H18BrClN2O/c1-9-7-11(15)13(8-12(9)16)17-10(2)14(19)18-5-3-4-6-18/h7-8,10,17H,3-6H2,1-2H3
InChIKeyKRIBDBFGDDGZQQ-UHFFFAOYSA-N
MW345.67 g/mol
LogP3.83
Rot. Bonds3

About 2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one

2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 104723342) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is 2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID104723342
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(Br)c(NC(C)C(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C14H18BrClN2O/c1-9-7-11(15)13(8-12(9)16)17-10(2)14(19)18-5-3-4-6-18/h7-8,10,17H,3-6H2,1-2H3
InChIKeyKRIBDBFGDDGZQQ-UHFFFAOYSA-N
XLogP3.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 54955580
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43806052
2-(4-bromo-3-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43083553
2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43119481
1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one
CID 43126506
2-(2,4-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083827
2-bromo-N-butan-2-yl-5-chloro-4-methylaniline
CID 104722467
(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 30377089
2-(2,3-dimethylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 42912733
2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 113408314
1-pyrrolidin-1-yl-2-(2,4,5-trifluoroanilino)propan-1-one
CID 62815898
2-[(5-bromo-6-methyl-2-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 114046627

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one (CID 104723342) is 2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one is Cc1cc(Br)c(NC(C)C(=O)N2CCCC2)cc1Cl.
What is the InChIKey of 2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KRIBDBFGDDGZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c1-9-7-11(15)13(8-12(9)16)17-10(2)14(19)18-5-3-4-6-18/h7-8,10,17H,3-6H2,1-2H3.
What are the key properties of 2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one?
2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 345.67 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 104723342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).