3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol

C17H22N2O4 — CID 18371616

IUPAC3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol
SMILESCOc1cc(OC)cc(-c2cc(N)ccc2NCC(O)CO)c1
InChIInChI=1S/C17H22N2O4/c1-22-14-5-11(6-15(8-14)23-2)16-7-12(18)3-4-17(16)19-9-13(21)10-20/h3-8,13,19-21H,9-10,18H2,1-2H3
InChIKeyBGHRPIJSFBLPGZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.72
Rot. Bonds7

About 3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol

3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol (PubChem CID 18371616) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol
PubChem CID18371616
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol
SMILESCOc1cc(OC)cc(-c2cc(N)ccc2NCC(O)CO)c1
InChIInChI=1S/C17H22N2O4/c1-22-14-5-11(6-15(8-14)23-2)16-7-12(18)3-4-17(16)19-9-13(21)10-20/h3-8,13,19-21H,9-10,18H2,1-2H3
InChIKeyBGHRPIJSFBLPGZ-UHFFFAOYSA-N
XLogP1.72
TPSA96.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol
CID 23286915
3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol
CID 18371380
3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol
CID 18371387
3-(4-amino-2-chloroanilino)propane-1,2-diol
CID 66176348
3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride
CID 18799049
3-[(5-methoxy-1H-indol-7-yl)amino]propane-1,2-diol
CID 168596254
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168596588
1-(2-amino-4-methoxyanilino)-3-ethylpentan-2-ol
CID 106284251
1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111
3-amino-4-(2,3-dihydroxypropylamino)benzamide
CID 66176345
(2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol
CID 70597929

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol (CID 18371616) is 3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol is COc1cc(OC)cc(-c2cc(N)ccc2NCC(O)CO)c1.
What is the InChIKey of 3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol?
The InChIKey is BGHRPIJSFBLPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-22-14-5-11(6-15(8-14)23-2)16-7-12(18)3-4-17(16)19-9-13(21)10-20/h3-8,13,19-21H,9-10,18H2,1-2H3.
What are the key properties of 3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol?
3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol has a molecular weight of 318.37 g/mol, XLogP of 1.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol is sourced from PubChem (CID 18371616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).