(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide

C19H32BrNO6 — CID 85129233

IUPAC(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide
SMILESBr.CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
InChIInChI=1S/C19H31NO6.BrH/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6;/h12-13,15H,7-11H2,1-6H3;1H
InChIKeyXBLNHEIMGIIOCY-UHFFFAOYSA-N
MW450.37 g/mol
LogP2.87
Rot. Bonds12

About (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide

(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide (PubChem CID 85129233) has the molecular formula C19H32BrNO6 and a molecular weight of 450.37 g/mol. Its IUPAC name is (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide.

Molecular Properties

Compound Name(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide
PubChem CID85129233
Molecular FormulaC19H32BrNO6
Molecular Weight450.37 g/mol
Exact Mass449.14
IUPAC Name(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide
SMILESBr.CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
InChIInChI=1S/C19H31NO6.BrH/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6;/h12-13,15H,7-11H2,1-6H3;1H
InChIKeyXBLNHEIMGIIOCY-UHFFFAOYSA-N
XLogP2.87
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide?
The IUPAC name of (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide (CID 85129233) is (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide.
What is the SMILES notation for (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide?
The canonical SMILES for (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide is Br.CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC.
What is the InChIKey of (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide?
The InChIKey is XBLNHEIMGIIOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO6.BrH/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6;/h12-13,15H,7-11H2,1-6H3;1H.
What are the key properties of (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide?
(2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide has a molecular weight of 450.37 g/mol, XLogP of 2.87, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxy-4-methylphenyl) 2-[bis(2-methoxyethyl)amino]butanoate;hydrobromide is sourced from PubChem (CID 85129233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).