(3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone

C15H20BrNO3 — CID 146464564

IUPAC(3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCOc1c(Br)cccc1C(=O)N1CCCC(CO)C1
InChIInChI=1S/C15H20BrNO3/c1-2-20-14-12(6-3-7-13(14)16)15(19)17-8-4-5-11(9-17)10-18/h3,6-7,11,18H,2,4-5,8-10H2,1H3
InChIKeyURFBDNPIKKITNX-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.69
Rot. Bonds4

About (3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone

(3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 146464564) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is (3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID146464564
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name(3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCOc1c(Br)cccc1C(=O)N1CCCC(CO)C1
InChIInChI=1S/C15H20BrNO3/c1-2-20-14-12(6-3-7-13(14)16)15(19)17-8-4-5-11(9-17)10-18/h3,6-7,11,18H,2,4-5,8-10H2,1H3
InChIKeyURFBDNPIKKITNX-UHFFFAOYSA-N
XLogP2.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3R)-1-(3-bromo-2-ethoxybenzoyl)piperidin-3-yl]methoxy]-6-hydroxybenzaldehyde
CID 146464609
[3-(hydroxymethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 110294879
[3-(hydroxymethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 43403148
(2-bromophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348185
(2-hydroxy-3-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403219
(3-amino-2-ethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211675
[2-(ethylamino)-3-fluorophenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62649666
(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
CID 107956609
[3-(hydroxymethyl)piperidin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 110886871
[2-(dimethylamino)-3-pyridinyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110311478
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
(2-ethoxy-3-fluorophenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 124607460

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone (CID 146464564) is (3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone is CCOc1c(Br)cccc1C(=O)N1CCCC(CO)C1.
What is the InChIKey of (3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is URFBDNPIKKITNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-2-20-14-12(6-3-7-13(14)16)15(19)17-8-4-5-11(9-17)10-18/h3,6-7,11,18H,2,4-5,8-10H2,1H3.
What are the key properties of (3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
(3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 342.23 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-ethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 146464564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).