1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone

C18H20BrNO — CID 80659130

IUPAC1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone
SMILESO=C(Cc1ccc2ccccc2c1)N1CCCC(CBr)C1
InChIInChI=1S/C18H20BrNO/c19-12-15-4-3-9-20(13-15)18(21)11-14-7-8-16-5-1-2-6-17(16)10-14/h1-2,5-8,10,15H,3-4,9,11-13H2
InChIKeyIRIVJLNQPZFMME-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.02
Rot. Bonds3

About 1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone

1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone (PubChem CID 80659130) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone.

Molecular Properties

Compound Name1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone
PubChem CID80659130
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone
SMILESO=C(Cc1ccc2ccccc2c1)N1CCCC(CBr)C1
InChIInChI=1S/C18H20BrNO/c19-12-15-4-3-9-20(13-15)18(21)11-14-7-8-16-5-1-2-6-17(16)10-14/h1-2,5-8,10,15H,3-4,9,11-13H2
InChIKeyIRIVJLNQPZFMME-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-aminopiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 61297397
1-(3-hydroxypiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 43391540
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
4-methyl-N-[[(3S)-1-(2-naphthalen-2-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 52522304
1-(2-naphthalen-2-ylacetyl)pyrrolidine-3-sulfonamide
CID 154738536
1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone
CID 134061666
1-[3-(bromomethyl)piperidin-1-yl]-2-phenoxyethanone
CID 80661274
1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 114682890
1-(4-amino-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 79873716
1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 110104199
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone?
The IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone (CID 80659130) is 1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone.
What is the SMILES notation for 1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone?
The canonical SMILES for 1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone is O=C(Cc1ccc2ccccc2c1)N1CCCC(CBr)C1.
What is the InChIKey of 1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone?
The InChIKey is IRIVJLNQPZFMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c19-12-15-4-3-9-20(13-15)18(21)11-14-7-8-16-5-1-2-6-17(16)10-14/h1-2,5-8,10,15H,3-4,9,11-13H2.
What are the key properties of 1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone?
1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone has a molecular weight of 346.27 g/mol, XLogP of 4.02, 3 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]-2-naphthalen-2-ylethanone is sourced from PubChem (CID 80659130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).