1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol

C15H25NO4 — CID 171859140

IUPAC1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCCOC(OCC)c1ccc(C(O)C(O)CNC)cc1
InChIInChI=1S/C15H25NO4/c1-4-19-15(20-5-2)12-8-6-11(7-9-12)14(18)13(17)10-16-3/h6-9,13-18H,4-5,10H2,1-3H3
InChIKeyMJXHOOPKYQCKQD-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.37
Rot. Bonds9

About 1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol

1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol (PubChem CID 171859140) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
PubChem CID171859140
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCCOC(OCC)c1ccc(C(O)C(O)CNC)cc1
InChIInChI=1S/C15H25NO4/c1-4-19-15(20-5-2)12-8-6-11(7-9-12)14(18)13(17)10-16-3/h6-9,13-18H,4-5,10H2,1-3H3
InChIKeyMJXHOOPKYQCKQD-UHFFFAOYSA-N
XLogP1.37
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-(diethoxymethyl)phenyl]-3-(methylamino)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

1-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol
CID 171857392
3-(methylamino)-1-(4-propylphenyl)propane-1,2-diol
CID 171857789
1-(3-ethoxy-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859184
3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol
CID 171858536
3-(methylamino)-1-[4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858532
1-[4-(2-methoxyphenyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171859130
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859158
1-(4-bromo-3-fluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859019
1-(bromomethyl)-4-(diethoxymethyl)benzene
CID 639761
[4-(diethoxymethyl)phenyl]methanol
CID 11063705
3-(methylamino)-1-thiophen-3-ylpropane-1,2-diol
CID 171857359

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol (CID 171859140) is 1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol is CCOC(OCC)c1ccc(C(O)C(O)CNC)cc1.
What is the InChIKey of 1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The InChIKey is MJXHOOPKYQCKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-4-19-15(20-5-2)12-8-6-11(7-9-12)14(18)13(17)10-16-3/h6-9,13-18H,4-5,10H2,1-3H3.
What are the key properties of 1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol?
1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol has a molecular weight of 283.37 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171859140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).