1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone

C14H17Br2NO — CID 80659749

IUPAC1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCCCC1CBr
InChIInChI=1S/C14H17Br2NO/c15-10-13-3-1-2-8-17(13)14(18)9-11-4-6-12(16)7-5-11/h4-7,13H,1-3,8-10H2
InChIKeyGSNCGZZWRBOFCA-UHFFFAOYSA-N
MW375.10 g/mol
LogP3.77
Rot. Bonds3

About 1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone

1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone (PubChem CID 80659749) has the molecular formula C14H17Br2NO and a molecular weight of 375.10 g/mol. Its IUPAC name is 1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
PubChem CID80659749
Molecular FormulaC14H17Br2NO
Molecular Weight375.10 g/mol
Exact Mass372.97
IUPAC Name1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCCCC1CBr
InChIInChI=1S/C14H17Br2NO/c15-10-13-3-1-2-8-17(13)14(18)9-11-4-6-12(16)7-5-11/h4-7,13H,1-3,8-10H2
InChIKeyGSNCGZZWRBOFCA-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 53.77
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

2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63249383
2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
CID 55186103
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
2-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650430
3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578254
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 80678249
2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95325536
2-(4-bromophenyl)-1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]ethanone
CID 23200937
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 80678156
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 80678246
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63395233
1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 116639127

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone?
The IUPAC name of 1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone (CID 80659749) is 1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone.
What is the SMILES notation for 1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone?
The canonical SMILES for 1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone is O=C(Cc1ccc(Br)cc1)N1CCCCC1CBr.
What is the InChIKey of 1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone?
The InChIKey is GSNCGZZWRBOFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO/c15-10-13-3-1-2-8-17(13)14(18)9-11-4-6-12(16)7-5-11/h4-7,13H,1-3,8-10H2.
What are the key properties of 1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone?
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone has a molecular weight of 375.10 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone is sourced from PubChem (CID 80659749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).