4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide

C14H24BrNO2 — CID 11957536

IUPAC4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide
SMILESBr.CCCN(CCC)CCc1ccc(O)c(O)c1
InChIInChI=1S/C14H23NO2.BrH/c1-3-8-15(9-4-2)10-7-12-5-6-13(16)14(17)11-12;/h5-6,11,16-17H,3-4,7-10H2,1-2H3;1H
InChIKeyQAXMCYJNFHCJFB-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.34
Rot. Bonds7

About 4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide

4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide (PubChem CID 11957536) has the molecular formula C14H24BrNO2 and a molecular weight of 318.25 g/mol. Its IUPAC name is 4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide
PubChem CID11957536
Molecular FormulaC14H24BrNO2
Molecular Weight318.25 g/mol
Exact Mass317.10
IUPAC Name4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide
SMILESBr.CCCN(CCC)CCc1ccc(O)c(O)c1
InChIInChI=1S/C14H23NO2.BrH/c1-3-8-15(9-4-2)10-7-12-5-6-13(16)14(17)11-12;/h5-6,11,16-17H,3-4,7-10H2,1-2H3;1H
InChIKeyQAXMCYJNFHCJFB-UHFFFAOYSA-N
XLogP3.34
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide?
The IUPAC name of 4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide (CID 11957536) is 4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide.
What is the SMILES notation for 4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide?
The canonical SMILES for 4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide is Br.CCCN(CCC)CCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide?
The InChIKey is QAXMCYJNFHCJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2.BrH/c1-3-8-15(9-4-2)10-7-12-5-6-13(16)14(17)11-12;/h5-6,11,16-17H,3-4,7-10H2,1-2H3;1H.
What are the key properties of 4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide?
4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide has a molecular weight of 318.25 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dipropylamino)ethyl]benzene-1,2-diol;hydrobromide is sourced from PubChem (CID 11957536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).