1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one

C16H22BrNO — CID 25219771

IUPAC1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
SMILESCCC(Br)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H22BrNO/c1-2-15(17)16(19)18-10-8-14(9-11-18)12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3
InChIKeyAHRXIRJITLECJP-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.64
Rot. Bonds4

About 1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one

1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one (PubChem CID 25219771) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
PubChem CID25219771
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
SMILESCCC(Br)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H22BrNO/c1-2-15(17)16(19)18-10-8-14(9-11-18)12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3
InChIKeyAHRXIRJITLECJP-UHFFFAOYSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one
CID 40537907
(2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one
CID 40537850
(2S)-2-methyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 92757331
N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348046
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 28567351
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858
1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one
CID 43904563
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one (CID 25219771) is 1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one is CCC(Br)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one?
The InChIKey is AHRXIRJITLECJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-2-15(17)16(19)18-10-8-14(9-11-18)12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one?
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one has a molecular weight of 324.26 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one is sourced from PubChem (CID 25219771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).