1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one

C16H22BrNO — CID 63217440

IUPAC1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one
SMILESCC1(C)CCCN1CCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO/c1-16(2)10-4-12-18(16)11-3-5-15(19)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3
InChIKeyXXHAQNXVXNCMLL-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.29
Rot. Bonds5

About 1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one

1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one (PubChem CID 63217440) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one
PubChem CID63217440
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one
SMILESCC1(C)CCCN1CCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO/c1-16(2)10-4-12-18(16)11-3-5-15(19)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3
InChIKeyXXHAQNXVXNCMLL-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

4-(2,2-dimethylpyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 55162900
1-(4-bromophenyl)-4-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 63567923
5-(2,2-dimethylpyrrolidin-1-yl)pentan-2-one
CID 63217799
1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one
CID 107456835
4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one
CID 43229459
1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 54885784
1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one
CID 63610961
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione
CID 79497216
1-[4-(4-bromophenyl)-4-oxobutyl]pyridin-4-one
CID 62879669
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 55220247
1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one
CID 43229281

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one (CID 63217440) is 1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one is CC1(C)CCCN1CCCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one?
The InChIKey is XXHAQNXVXNCMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-16(2)10-4-12-18(16)11-3-5-15(19)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one?
1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one has a molecular weight of 324.26 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 63217440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).