2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone

C13H16BrClN2O — CID 103581539

IUPAC2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1ccc(Br)c(Cl)c1)N1CCCC1
InChIInChI=1S/C13H16BrClN2O/c14-11-4-3-10(7-12(11)15)8-16-9-13(18)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6,8-9H2
InChIKeyBMTORWNYSWVWRD-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.81
Rot. Bonds4

About 2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone

2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 103581539) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is 2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID103581539
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1ccc(Br)c(Cl)c1)N1CCCC1
InChIInChI=1S/C13H16BrClN2O/c14-11-4-3-10(7-12(11)15)8-16-9-13(18)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6,8-9H2
InChIKeyBMTORWNYSWVWRD-UHFFFAOYSA-N
XLogP2.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113255289
2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 112684699
2-[(4-bromo-3-chlorophenyl)methylamino]-N-cyclopropylacetamide
CID 103581537
N-benzyl-2-[(4-bromo-3-chlorophenyl)methylamino]acetamide
CID 103581561
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-1-piperidin-1-ylethanone
CID 107685980
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
CID 107230604
2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 102837298
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581308
2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 112690862
1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
CID 112689137
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylamino]ethanone
CID 28575460
2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 176516010

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone (CID 103581539) is 2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone is O=C(CNCc1ccc(Br)c(Cl)c1)N1CCCC1.
What is the InChIKey of 2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is BMTORWNYSWVWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c14-11-4-3-10(7-12(11)15)8-16-9-13(18)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6,8-9H2.
What are the key properties of 2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 331.64 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 103581539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).