3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol

C14H22BrNO4 — CID 82850862

IUPAC3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol
SMILESCCNCc1cc(Br)c(OCC(O)CO)c(OCC)c1
InChIInChI=1S/C14H22BrNO4/c1-3-16-7-10-5-12(15)14(13(6-10)19-4-2)20-9-11(18)8-17/h5-6,11,16-18H,3-4,7-9H2,1-2H3
InChIKeyFSNQVBRUQQEAMS-UHFFFAOYSA-N
MW348.24 g/mol
LogP1.69
Rot. Bonds9

About 3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol

3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol (PubChem CID 82850862) has the molecular formula C14H22BrNO4 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol
PubChem CID82850862
Molecular FormulaC14H22BrNO4
Molecular Weight348.24 g/mol
Exact Mass347.07
IUPAC Name3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol
SMILESCCNCc1cc(Br)c(OCC(O)CO)c(OCC)c1
InChIInChI=1S/C14H22BrNO4/c1-3-16-7-10-5-12(15)14(13(6-10)19-4-2)20-9-11(18)8-17/h5-6,11,16-18H,3-4,7-9H2,1-2H3
InChIKeyFSNQVBRUQQEAMS-UHFFFAOYSA-N
XLogP1.69
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol
CID 82834671
2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetonitrile
CID 60889105
2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 43626932
1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
CID 63929810
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900624
N-[[3-bromo-5-ethoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 60889284
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
CID 103876432
N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine
CID 60922644
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65365362
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol (CID 82850862) is 3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol is CCNCc1cc(Br)c(OCC(O)CO)c(OCC)c1.
What is the InChIKey of 3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol?
The InChIKey is FSNQVBRUQQEAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO4/c1-3-16-7-10-5-12(15)14(13(6-10)19-4-2)20-9-11(18)8-17/h5-6,11,16-18H,3-4,7-9H2,1-2H3.
What are the key properties of 3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol?
3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol has a molecular weight of 348.24 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol is sourced from PubChem (CID 82850862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).