3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide

C22H28BrNO2 — CID 70360222

IUPAC3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide
SMILESBr.Oc1cccc(C2CCN(CCC3CCOc4ccccc43)CC2)c1
InChIInChI=1S/C22H27NO2.BrH/c24-20-5-3-4-19(16-20)17-8-12-23(13-9-17)14-10-18-11-15-25-22-7-2-1-6-21(18)22;/h1-7,16-18,24H,8-15H2;1H
InChIKeyKPOVVDXRAKXXNF-UHFFFAOYSA-N
MW418.38 g/mol
LogP5.11
Rot. Bonds4

About 3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide

3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide (PubChem CID 70360222) has the molecular formula C22H28BrNO2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide.

Molecular Properties

Compound Name3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide
PubChem CID70360222
Molecular FormulaC22H28BrNO2
Molecular Weight418.38 g/mol
Exact Mass417.13
IUPAC Name3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide
SMILESBr.Oc1cccc(C2CCN(CCC3CCOc4ccccc43)CC2)c1
InChIInChI=1S/C22H27NO2.BrH/c24-20-5-3-4-19(16-20)17-8-12-23(13-9-17)14-10-18-11-15-25-22-7-2-1-6-21(18)22;/h1-7,16-18,24H,8-15H2;1H
InChIKeyKPOVVDXRAKXXNF-UHFFFAOYSA-N
XLogP5.11
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]phenol
CID 22154312
N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride
CID 22154220
1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidine;4-fluorophenol
CID 142283431
1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]-4-(3,5-dimethoxyphenyl)piperazine
CID 22154243
4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol
CID 22154292
1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methyl]-4-propylpiperazine
CID 124881489
[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride
CID 19829443
[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 22154223
2-(3,4-dihydro-2H-chromen-4-yl)ethanamine;hydrochloride
CID 175798234
2-(3,4-dihydro-2H-chromen-4-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 110680430
2-(3,4-dihydro-2H-chromen-4-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 56792165
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide?
The IUPAC name of 3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide (CID 70360222) is 3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide.
What is the SMILES notation for 3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide?
The canonical SMILES for 3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide is Br.Oc1cccc(C2CCN(CCC3CCOc4ccccc43)CC2)c1.
What is the InChIKey of 3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide?
The InChIKey is KPOVVDXRAKXXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2.BrH/c24-20-5-3-4-19(16-20)17-8-12-23(13-9-17)14-10-18-11-15-25-22-7-2-1-6-21(18)22;/h1-7,16-18,24H,8-15H2;1H.
What are the key properties of 3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide?
3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide has a molecular weight of 418.38 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide is sourced from PubChem (CID 70360222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).