1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one

C16H22BrNO — CID 71170432

IUPAC1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrNO/c1-12(2)11-16(19)18-9-7-14(8-10-18)13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3
InChIKeyVSQKUHGFIUAXST-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.20
Rot. Bonds3

About 1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one

1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 71170432) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one
PubChem CID71170432
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrNO/c1-12(2)11-16(19)18-9-7-14(8-10-18)13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3
InChIKeyVSQKUHGFIUAXST-UHFFFAOYSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-1-[4-(4-hydroxyphenyl)piperidin-1-yl]butan-1-one
CID 119700717
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685
3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 120874023
4-[2-[4-(4-bromophenyl)piperidin-1-yl]-2-oxoethyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 90886974
1-(4-tert-butylpiperidin-1-yl)-3-methylbutan-1-one
CID 70657702
1-[4-[4-(2-methylpropyl)phenyl]piperidin-1-yl]pentan-1-one
CID 171554333
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 115593371
3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 95296201
1-(4-phenylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119703057
4-amino-3-methoxy-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 103155063
N-[2-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 60712509
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one (CID 71170432) is 1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is VSQKUHGFIUAXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-12(2)11-16(19)18-9-7-14(8-10-18)13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3.
What are the key properties of 1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one?
1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 324.26 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 71170432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).