2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol

C13H22N2O3 — CID 107864632

IUPAC2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol
SMILESCCOc1cc(NC(CC)(CO)CO)ccc1N
InChIInChI=1S/C13H22N2O3/c1-3-13(8-16,9-17)15-10-5-6-11(14)12(7-10)18-4-2/h5-7,15-17H,3-4,8-9,14H2,1-2H3
InChIKeyXMXKHFUQOSDKPS-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.21
Rot. Bonds7

About 2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol

2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol (PubChem CID 107864632) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol
PubChem CID107864632
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol
SMILESCCOc1cc(NC(CC)(CO)CO)ccc1N
InChIInChI=1S/C13H22N2O3/c1-3-13(8-16,9-17)15-10-5-6-11(14)12(7-10)18-4-2/h5-7,15-17H,3-4,8-9,14H2,1-2H3
InChIKeyXMXKHFUQOSDKPS-UHFFFAOYSA-N
XLogP1.21
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-3-ethoxyanilino)-3-methylpentan-1-ol
CID 114152908
4-N-(2,2-dimethylpropyl)-2-ethoxybenzene-1,4-diamine
CID 63670004
2-[4-amino-3-(trifluoromethyl)anilino]-2-ethylbutan-1-ol
CID 62523635
2-(4-amino-3-methylanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 23104610
4-N-(4-tert-butylphenyl)-2-ethoxybenzene-1,4-diamine
CID 63670946
4-N-(3-methylpentan-3-yl)-2-propoxybenzene-1,4-diamine
CID 114174133
2-[(3-ethoxy-2-pyridinyl)amino]-2-ethylpropane-1,3-diol
CID 114010653
3-(4-amino-3-ethoxyanilino)-4,4-dimethylpentan-1-ol
CID 106348438
2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 63887031
4-N-(3,5-dimethylphenyl)-2-ethoxybenzene-1,4-diamine
CID 55232144
ethyl 2-(4-amino-3-ethoxyanilino)acetate
CID 63670664
4-N-(2-cyclobutylethyl)-2-ethoxybenzene-1,4-diamine
CID 113478541

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol?
The IUPAC name of 2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol (CID 107864632) is 2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol is CCOc1cc(NC(CC)(CO)CO)ccc1N.
What is the InChIKey of 2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol?
The InChIKey is XMXKHFUQOSDKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-13(8-16,9-17)15-10-5-6-11(14)12(7-10)18-4-2/h5-7,15-17H,3-4,8-9,14H2,1-2H3.
What are the key properties of 2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol?
2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol has a molecular weight of 254.33 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-ethoxyanilino)-2-ethylpropane-1,3-diol is sourced from PubChem (CID 107864632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).