2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one

C16H23BrN2O — CID 79813601

IUPAC2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(N)(CC)C(=O)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C16H23BrN2O/c1-3-16(18,4-2)15(20)19-10-6-9-14(19)12-7-5-8-13(17)11-12/h5,7-8,11,14H,3-4,6,9-10,18H2,1-2H3
InChIKeyVWSUVAHVCSJCFU-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.63
Rot. Bonds4

About 2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one

2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one (PubChem CID 79813601) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one
PubChem CID79813601
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(N)(CC)C(=O)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C16H23BrN2O/c1-3-16(18,4-2)15(20)19-10-6-9-14(19)12-7-5-8-13(17)11-12/h5,7-8,11,14H,3-4,6,9-10,18H2,1-2H3
InChIKeyVWSUVAHVCSJCFU-UHFFFAOYSA-N
XLogP3.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
2-amino-2-ethyl-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 79814213
(3-aminocyclohexyl)-[2-(3-bromophenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119727217
2-(2-aminoethoxy)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]ethanone
CID 79473592
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 60946946
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 60947846
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 55890097
(3-bromophenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 41264423
[2-(3-bromophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 63007252

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one (CID 79813601) is 2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one is CCC(N)(CC)C(=O)N1CCCC1c1cccc(Br)c1.
What is the InChIKey of 2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one?
The InChIKey is VWSUVAHVCSJCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-3-16(18,4-2)15(20)19-10-6-9-14(19)12-7-5-8-13(17)11-12/h5,7-8,11,14H,3-4,6,9-10,18H2,1-2H3.
What are the key properties of 2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one?
2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one has a molecular weight of 339.28 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 79813601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).