2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide

C20H29BrN2O3 — CID 45263754

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide
SMILESBr.CCCN(CCc1ccc(OC)c(OC)c1)CC(O)c1cccnc1
InChIInChI=1S/C20H28N2O3.BrH/c1-4-11-22(15-18(23)17-6-5-10-21-14-17)12-9-16-7-8-19(24-2)20(13-16)25-3;/h5-8,10,13-14,18,23H,4,9,11-12,15H2,1-3H3;1H
InChIKeyISGXXWUZBVHMKO-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.66
Rot. Bonds10

About 2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide

2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide (PubChem CID 45263754) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide
PubChem CID45263754
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide
SMILESBr.CCCN(CCc1ccc(OC)c(OC)c1)CC(O)c1cccnc1
InChIInChI=1S/C20H28N2O3.BrH/c1-4-11-22(15-18(23)17-6-5-10-21-14-17)12-9-16-7-8-19(24-2)20(13-16)25-3;/h5-8,10,13-14,18,23H,4,9,11-12,15H2,1-3H3;1H
InChIKeyISGXXWUZBVHMKO-UHFFFAOYSA-N
XLogP3.66
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide (CID 45263754) is 2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide is Br.CCCN(CCc1ccc(OC)c(OC)c1)CC(O)c1cccnc1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide?
The InChIKey is ISGXXWUZBVHMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.BrH/c1-4-11-22(15-18(23)17-6-5-10-21-14-17)12-9-16-7-8-19(24-2)20(13-16)25-3;/h5-8,10,13-14,18,23H,4,9,11-12,15H2,1-3H3;1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide?
2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide has a molecular weight of 425.37 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]-1-pyridin-3-ylethanol;hydrobromide is sourced from PubChem (CID 45263754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).