2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol

C17H21N3O — CID 174427494

IUPAC2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol
SMILESCC(CO)Nc1cc(N)cc(N)c1C=Cc1ccccc1
InChIInChI=1S/C17H21N3O/c1-12(11-21)20-17-10-14(18)9-16(19)15(17)8-7-13-5-3-2-4-6-13/h2-10,12,20-21H,11,18-19H2,1H3
InChIKeyRJKZOKPKOQYGLV-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.81
Rot. Bonds5

About 2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol

2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol (PubChem CID 174427494) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol.

Molecular Properties

Compound Name2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol
PubChem CID174427494
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol
SMILESCC(CO)Nc1cc(N)cc(N)c1C=Cc1ccccc1
InChIInChI=1S/C17H21N3O/c1-12(11-21)20-17-10-14(18)9-16(19)15(17)8-7-13-5-3-2-4-6-13/h2-10,12,20-21H,11,18-19H2,1H3
InChIKeyRJKZOKPKOQYGLV-UHFFFAOYSA-N
XLogP2.81
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol?
The IUPAC name of 2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol (CID 174427494) is 2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol.
What is the SMILES notation for 2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol?
The canonical SMILES for 2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol is CC(CO)Nc1cc(N)cc(N)c1C=Cc1ccccc1.
What is the InChIKey of 2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol?
The InChIKey is RJKZOKPKOQYGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12(11-21)20-17-10-14(18)9-16(19)15(17)8-7-13-5-3-2-4-6-13/h2-10,12,20-21H,11,18-19H2,1H3.
What are the key properties of 2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol?
2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol has a molecular weight of 283.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diamino-2-(2-phenylethenyl)anilino]propan-1-ol is sourced from PubChem (CID 174427494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).