benzene-1,4-diamine;propane-1,2,3-triol

C9H16N2O3 — CID 18780450

IUPACbenzene-1,4-diamine;propane-1,2,3-triol
SMILESNc1ccc(N)cc1.OCC(O)CO
InChIInChI=1S/C6H8N2.C3H8O3/c7-5-1-2-6(8)4-3-5;4-1-3(6)2-5/h1-4H,7-8H2;3-6H,1-2H2
InChIKeyPSIZGDZUQPSDHR-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.82
Rot. Bonds2

About benzene-1,4-diamine;propane-1,2,3-triol

benzene-1,4-diamine;propane-1,2,3-triol (PubChem CID 18780450) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is benzene-1,4-diamine;propane-1,2,3-triol.

Molecular Properties

Compound Namebenzene-1,4-diamine;propane-1,2,3-triol
PubChem CID18780450
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Namebenzene-1,4-diamine;propane-1,2,3-triol
SMILESNc1ccc(N)cc1.OCC(O)CO
InChIInChI=1S/C6H8N2.C3H8O3/c7-5-1-2-6(8)4-3-5;4-1-3(6)2-5/h1-4H,7-8H2;3-6H,1-2H2
InChIKeyPSIZGDZUQPSDHR-UHFFFAOYSA-N
XLogP-0.82
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;propane-1,2,3-triol?
The IUPAC name of benzene-1,4-diamine;propane-1,2,3-triol (CID 18780450) is benzene-1,4-diamine;propane-1,2,3-triol.
What is the SMILES notation for benzene-1,4-diamine;propane-1,2,3-triol?
The canonical SMILES for benzene-1,4-diamine;propane-1,2,3-triol is Nc1ccc(N)cc1.OCC(O)CO.
What is the InChIKey of benzene-1,4-diamine;propane-1,2,3-triol?
The InChIKey is PSIZGDZUQPSDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C3H8O3/c7-5-1-2-6(8)4-3-5;4-1-3(6)2-5/h1-4H,7-8H2;3-6H,1-2H2.
What are the key properties of benzene-1,4-diamine;propane-1,2,3-triol?
benzene-1,4-diamine;propane-1,2,3-triol has a molecular weight of 200.24 g/mol, XLogP of -0.82, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;propane-1,2,3-triol is sourced from PubChem (CID 18780450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).