1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one

C16H22BrNO — CID 54885784

IUPAC1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one
SMILESCCC1CCCN1CCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO/c1-2-15-5-3-11-18(15)12-4-6-16(19)13-7-9-14(17)10-8-13/h7-10,15H,2-6,11-12H2,1H3
InChIKeyYLVLCKDUAWJGAA-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.29
Rot. Bonds6

About 1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one

1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one (PubChem CID 54885784) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one
PubChem CID54885784
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one
SMILESCCC1CCCN1CCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO/c1-2-15-5-3-11-18(15)12-4-6-16(19)13-7-9-14(17)10-8-13/h7-10,15H,2-6,11-12H2,1H3
InChIKeyYLVLCKDUAWJGAA-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-4-(3-ethylmorpholin-4-yl)butan-1-one
CID 43793216
1-(4-bromophenyl)-4-(2-ethyl-5-methylpyrrolidin-1-yl)butan-1-one
CID 83220400
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 14615613
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
4-(2-butylpiperidin-1-yl)-1-phenylbutan-1-one
CID 54171344
(4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone
CID 151929620
1-(4-bromophenyl)-3-(2-ethylpyrrolidin-1-yl)propan-1-ol
CID 62619666
1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
CID 79312393
methyl 4-(2-ethylpyrrolidin-1-yl)butanoate
CID 60973990
1-(4-bromophenyl)-4-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 63567923
4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile
CID 54885976
1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one
CID 63610961

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one (CID 54885784) is 1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one is CCC1CCCN1CCCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one?
The InChIKey is YLVLCKDUAWJGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-2-15-5-3-11-18(15)12-4-6-16(19)13-7-9-14(17)10-8-13/h7-10,15H,2-6,11-12H2,1H3.
What are the key properties of 1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one?
1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one has a molecular weight of 324.26 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 54885784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).