3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol

C13H21NO4 — CID 115122024

IUPAC3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol
SMILESCOc1cc(C)c(N(C)CC(O)CO)cc1OC
InChIInChI=1S/C13H21NO4/c1-9-5-12(17-3)13(18-4)6-11(9)14(2)7-10(16)8-15/h5-6,10,15-16H,7-8H2,1-4H3
InChIKeyNGCJBMIIZQVHCJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.80
Rot. Bonds6

About 3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol

3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol (PubChem CID 115122024) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol
PubChem CID115122024
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol
SMILESCOc1cc(C)c(N(C)CC(O)CO)cc1OC
InChIInChI=1S/C13H21NO4/c1-9-5-12(17-3)13(18-4)6-11(9)14(2)7-10(16)8-15/h5-6,10,15-16H,7-8H2,1-4H3
InChIKeyNGCJBMIIZQVHCJ-UHFFFAOYSA-N
XLogP0.80
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxy-N,4,5-trimethylanilino)propane-1,2-diol
CID 115121985
2-amino-3-(4-methoxy-N,2,5-trimethylanilino)propan-1-ol
CID 115120401
3-(5-bromo-N,2-dimethylanilino)propane-1,2-diol
CID 115122058
2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
CID 115223827
N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline
CID 115214735
N'-(4,5-dimethoxy-2-methylphenyl)-N'-methylethane-1,2-diamine
CID 96672674
1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol
CID 83001363
3-(N,2,4,6-tetramethylanilino)propane-1,2-diol
CID 115121983
2-(4-methoxy-N,2,5-trimethylanilino)ethanol
CID 115216098
4-amino-1-(N,2,4,5-tetramethylanilino)butan-2-ol
CID 117039116
1-N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-1-N-methylpropane-1,2-diamine
CID 115196385
N-(4,5-dimethoxy-2-methylphenyl)-N-methylacetamide
CID 115191032

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol?
The IUPAC name of 3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol (CID 115122024) is 3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol?
The canonical SMILES for 3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol is COc1cc(C)c(N(C)CC(O)CO)cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol?
The InChIKey is NGCJBMIIZQVHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9-5-12(17-3)13(18-4)6-11(9)14(2)7-10(16)8-15/h5-6,10,15-16H,7-8H2,1-4H3.
What are the key properties of 3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol?
3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol has a molecular weight of 255.31 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol is sourced from PubChem (CID 115122024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).