2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol

C13H22N2O4 — CID 107845644

IUPAC2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCOc1cccc(NC(CO)(CO)CO)c1N
InChIInChI=1S/C13H22N2O4/c1-2-6-19-11-5-3-4-10(12(11)14)15-13(7-16,8-17)9-18/h3-5,15-18H,2,6-9,14H2,1H3
InChIKeyVMECERPYWBZGCA-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.19
Rot. Bonds8

About 2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol

2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107845644) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107845644
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCOc1cccc(NC(CO)(CO)CO)c1N
InChIInChI=1S/C13H22N2O4/c1-2-6-19-11-5-3-4-10(12(11)14)15-13(7-16,8-17)9-18/h3-5,15-18H,2,6-9,14H2,1H3
InChIKeyVMECERPYWBZGCA-UHFFFAOYSA-N
XLogP0.19
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-amino-3-propoxyanilino)pentan-1-ol
CID 107316474
3-(2-amino-3-propoxyanilino)-2,2-dimethylpropanamide
CID 106275179
3-(2-amino-3-propoxyanilino)-2-methylsulfanylbutan-1-ol
CID 106155042
1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107596697
2-(2-cyclobutylethoxy)-6-propoxyaniline
CID 106199742
1-N-(2,3-dihydro-1H-inden-2-yl)-3-propoxybenzene-1,2-diamine
CID 107844538
2,2-dimethyl-3-(2-propoxyanilino)propan-1-ol
CID 81414196
1-N-(oxan-4-yl)-3-propoxybenzene-1,2-diamine
CID 113393325
2-(2-amino-4-fluoro-5-propoxyanilino)-2-ethylpropane-1,3-diol
CID 107864615
1-N-(2-ethylhexyl)-3-propoxybenzene-1,2-diamine
CID 107819831
1-N-(2-bromo-5-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107634459
1-N-[2-(cyclohexen-1-yl)ethyl]-3-propoxybenzene-1,2-diamine
CID 107846137

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol (CID 107845644) is 2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol is CCCOc1cccc(NC(CO)(CO)CO)c1N.
What is the InChIKey of 2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is VMECERPYWBZGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-2-6-19-11-5-3-4-10(12(11)14)15-13(7-16,8-17)9-18/h3-5,15-18H,2,6-9,14H2,1H3.
What are the key properties of 2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol?
2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 270.33 g/mol, XLogP of 0.19, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-propoxyanilino)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107845644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).