decan-1-amine;2,3,4,5,6-pentachlorophenol

C16H24Cl5NO — CID 88525714

IUPACdecan-1-amine;2,3,4,5,6-pentachlorophenol
SMILESCCCCCCCCCCN.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H23N.C6HCl5O/c1-2-3-4-5-6-7-8-9-10-11;7-1-2(8)4(10)6(12)5(11)3(1)9/h2-11H2,1H3;12H
InChIKeyBZQAFTIWWHYJEW-UHFFFAOYSA-N
MW423.64 g/mol
LogP7.74
Rot. Bonds8

About decan-1-amine;2,3,4,5,6-pentachlorophenol

decan-1-amine;2,3,4,5,6-pentachlorophenol (PubChem CID 88525714) has the molecular formula C16H24Cl5NO and a molecular weight of 423.64 g/mol. Its IUPAC name is decan-1-amine;2,3,4,5,6-pentachlorophenol.

Molecular Properties

Compound Namedecan-1-amine;2,3,4,5,6-pentachlorophenol
PubChem CID88525714
Molecular FormulaC16H24Cl5NO
Molecular Weight423.64 g/mol
Exact Mass421.03
IUPAC Namedecan-1-amine;2,3,4,5,6-pentachlorophenol
SMILESCCCCCCCCCCN.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H23N.C6HCl5O/c1-2-3-4-5-6-7-8-9-10-11;7-1-2(8)4(10)6(12)5(11)3(1)9/h2-11H2,1H3;12H
InChIKeyBZQAFTIWWHYJEW-UHFFFAOYSA-N
XLogP7.74
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze decan-1-amine;2,3,4,5,6-pentachlorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of decan-1-amine;2,3,4,5,6-pentachlorophenol?
The IUPAC name of decan-1-amine;2,3,4,5,6-pentachlorophenol (CID 88525714) is decan-1-amine;2,3,4,5,6-pentachlorophenol.
What is the SMILES notation for decan-1-amine;2,3,4,5,6-pentachlorophenol?
The canonical SMILES for decan-1-amine;2,3,4,5,6-pentachlorophenol is CCCCCCCCCCN.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of decan-1-amine;2,3,4,5,6-pentachlorophenol?
The InChIKey is BZQAFTIWWHYJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N.C6HCl5O/c1-2-3-4-5-6-7-8-9-10-11;7-1-2(8)4(10)6(12)5(11)3(1)9/h2-11H2,1H3;12H.
What are the key properties of decan-1-amine;2,3,4,5,6-pentachlorophenol?
decan-1-amine;2,3,4,5,6-pentachlorophenol has a molecular weight of 423.64 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decan-1-amine;2,3,4,5,6-pentachlorophenol is sourced from PubChem (CID 88525714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).