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

C15H20N4O2 — CID 18371380

IUPAC3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol
SMILESNc1ccc(-c2cc(N)ccc2NCC(O)CO)c(N)c1
InChIInChI=1S/C15H20N4O2/c16-9-2-4-15(19-7-11(21)8-20)13(5-9)12-3-1-10(17)6-14(12)18/h1-6,11,19-21H,7-8,16-18H2
InChIKeyPMXJKQSDLNTQNS-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.87
Rot. Bonds5

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

3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol (PubChem CID 18371380) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol
PubChem CID18371380
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol
SMILESNc1ccc(-c2cc(N)ccc2NCC(O)CO)c(N)c1
InChIInChI=1S/C15H20N4O2/c16-9-2-4-15(19-7-11(21)8-20)13(5-9)12-3-1-10(17)6-14(12)18/h1-6,11,19-21H,7-8,16-18H2
InChIKeyPMXJKQSDLNTQNS-UHFFFAOYSA-N
XLogP0.87
TPSA130.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.35
LogP ≤ 50.87
H-Bond Donors ≤ 56
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-chloroanilino)propane-1,2-diol
CID 66176348
3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol
CID 23286915
3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol
CID 18371387
3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol
CID 18371616
3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride
CID 18799049
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
3-amino-4-(2,3-dihydroxypropylamino)benzamide
CID 66176345
3-[4-amino-3-(5-amino-2-hydroxyphenyl)anilino]propane-1,2-diol
CID 18371761
5-chloro-2-(2,3-dihydroxypropylamino)benzamide
CID 168593745
3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol
CID 79893329
3-[2-(5-amino-1,3,4-oxadiazol-2-yl)anilino]propane-1,2-diol
CID 168597031
3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol
CID 66175697

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol (CID 18371380) is 3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol is Nc1ccc(-c2cc(N)ccc2NCC(O)CO)c(N)c1.
What is the InChIKey of 3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol?
The InChIKey is PMXJKQSDLNTQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c16-9-2-4-15(19-7-11(21)8-20)13(5-9)12-3-1-10(17)6-14(12)18/h1-6,11,19-21H,7-8,16-18H2.
What are the key properties of 3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol?
3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol has a molecular weight of 288.35 g/mol, XLogP of 0.87, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol is sourced from PubChem (CID 18371380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).