3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol

C17H20N2O2 — CID 154245812

IUPAC3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol
SMILESC=Cc1ccc(-c2cc(N)cc(N)c2CC(O)CO)cc1
InChIInChI=1S/C17H20N2O2/c1-2-11-3-5-12(6-4-11)15-7-13(18)8-17(19)16(15)9-14(21)10-20/h2-8,14,20-21H,1,9-10,18-19H2
InChIKeyODWAJXMAUUIUGH-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.06
Rot. Bonds5

About 3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol

3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol (PubChem CID 154245812) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol
PubChem CID154245812
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol
SMILESC=Cc1ccc(-c2cc(N)cc(N)c2CC(O)CO)cc1
InChIInChI=1S/C17H20N2O2/c1-2-11-3-5-12(6-4-11)15-7-13(18)8-17(19)16(15)9-14(21)10-20/h2-8,14,20-21H,1,9-10,18-19H2
InChIKeyODWAJXMAUUIUGH-UHFFFAOYSA-N
XLogP2.06
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol (CID 154245812) is 3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol is C=Cc1ccc(-c2cc(N)cc(N)c2CC(O)CO)cc1.
What is the InChIKey of 3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol?
The InChIKey is ODWAJXMAUUIUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-11-3-5-12(6-4-11)15-7-13(18)8-17(19)16(15)9-14(21)10-20/h2-8,14,20-21H,1,9-10,18-19H2.
What are the key properties of 3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol?
3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol has a molecular weight of 284.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-diamino-6-(4-ethenylphenyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 154245812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).