3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine

C24H30N6O2 — CID 174818324

IUPAC3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine
SMILESNc1ccc(N)cc1.Nc1ccc(O)cc1.Nc1cccc(N)c1.Nc1cccc(O)c1
InChIInChI=1S/2C6H8N2.2C6H7NO/c7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5/h2*1-4H,7-8H2;2*1-4,8H,7H2
InChIKeyHFDPAHLTEOTEMN-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.65
Rot. Bonds

About 3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine

3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine (PubChem CID 174818324) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine.

Molecular Properties

Compound Name3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine
PubChem CID174818324
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine
SMILESNc1ccc(N)cc1.Nc1ccc(O)cc1.Nc1cccc(N)c1.Nc1cccc(O)c1
InChIInChI=1S/2C6H8N2.2C6H7NO/c7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5/h2*1-4H,7-8H2;2*1-4,8H,7H2
InChIKeyHFDPAHLTEOTEMN-UHFFFAOYSA-N
XLogP3.65
TPSA196.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 53.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine?
The IUPAC name of 3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine (CID 174818324) is 3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine.
What is the SMILES notation for 3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine?
The canonical SMILES for 3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine is Nc1ccc(N)cc1.Nc1ccc(O)cc1.Nc1cccc(N)c1.Nc1cccc(O)c1.
What is the InChIKey of 3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine?
The InChIKey is HFDPAHLTEOTEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8N2.2C6H7NO/c7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5/h2*1-4H,7-8H2;2*1-4,8H,7H2.
What are the key properties of 3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine?
3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine has a molecular weight of 434.54 g/mol, XLogP of 3.65, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine is sourced from PubChem (CID 174818324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).