[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone

C15H20BrNO3 — CID 80661384

IUPAC[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC(CBr)C2)c1OC
InChIInChI=1S/C15H20BrNO3/c1-19-13-7-3-6-12(14(13)20-2)15(18)17-8-4-5-11(9-16)10-17/h3,6-7,11H,4-5,8-10H2,1-2H3
InChIKeyPFDVLXSNPFGKCM-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.95
Rot. Bonds4

About [3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone

[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone (PubChem CID 80661384) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
PubChem CID80661384
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC(CBr)C2)c1OC
InChIInChI=1S/C15H20BrNO3/c1-19-13-7-3-6-12(14(13)20-2)15(18)17-8-4-5-11(9-16)10-17/h3,6-7,11H,4-5,8-10H2,1-2H3
InChIKeyPFDVLXSNPFGKCM-UHFFFAOYSA-N
XLogP2.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463
N-[[(3R)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 94821251
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306
[3-(aminomethyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride
CID 119464967
[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 95725717
[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830750
[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 80660116
(2,3-dimethoxyphenyl)-[(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]methanone
CID 124741062
[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479115
N-[1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methanesulfonamide
CID 51079432
[(2R)-2-(cyclohexylmethyl)morpholin-4-yl]-(2,3-dimethoxyphenyl)methanone
CID 42401886
3-[(3R)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 25302828

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone (CID 80661384) is [3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone is COc1cccc(C(=O)N2CCCC(CBr)C2)c1OC.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The InChIKey is PFDVLXSNPFGKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-19-13-7-3-6-12(14(13)20-2)15(18)17-8-4-5-11(9-16)10-17/h3,6-7,11H,4-5,8-10H2,1-2H3.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone has a molecular weight of 342.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 80661384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).