1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

C16H22BrNO — CID 80660782

IUPAC1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCC(CBr)C2)cc1
InChIInChI=1S/C16H22BrNO/c1-13-4-6-14(7-5-13)8-9-16(19)18-10-2-3-15(11-17)12-18/h4-7,15H,2-3,8-12H2,1H3
InChIKeyTUCHUFWDZYENMG-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.56
Rot. Bonds4

About 1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 80660782) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID80660782
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCC(CBr)C2)cc1
InChIInChI=1S/C16H22BrNO/c1-13-4-6-14(7-5-13)8-9-16(19)18-10-2-3-15(11-17)12-18/h4-7,15H,2-3,8-12H2,1H3
InChIKeyTUCHUFWDZYENMG-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
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

(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119482522
1-(3-aminopiperidin-1-yl)-4-(4-methylphenyl)butan-1-one
CID 115277247
methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 78919193
1-(3-aminopiperidin-1-yl)-3-(4-ethylphenyl)propan-1-one
CID 115277223
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 119379387
1-[3-(4-methylphenyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 141148896
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 103900134
2-amino-1-[3-[(4-methylphenyl)methyl]piperidin-1-yl]ethanone
CID 166226482
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 54878914

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (CID 80660782) is 1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CCCC(CBr)C2)cc1.
What is the InChIKey of 1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is TUCHUFWDZYENMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-13-4-6-14(7-5-13)8-9-16(19)18-10-2-3-15(11-17)12-18/h4-7,15H,2-3,8-12H2,1H3.
What are the key properties of 1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 324.26 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 80660782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).