N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine

C8H9Cl3N2 — CID 23317101

IUPACN'-(2,4,5-trichlorophenyl)ethane-1,2-diamine
SMILESNCCNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H9Cl3N2/c9-5-3-7(11)8(4-6(5)10)13-2-1-12/h3-4,13H,1-2,12H2
InChIKeyWXDHAHLMKMIXAY-UHFFFAOYSA-N
MW239.53 g/mol
LogP3.02
Rot. Bonds3

About N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine

N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine (PubChem CID 23317101) has the molecular formula C8H9Cl3N2 and a molecular weight of 239.53 g/mol. Its IUPAC name is N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,4,5-trichlorophenyl)ethane-1,2-diamine
PubChem CID23317101
Molecular FormulaC8H9Cl3N2
Molecular Weight239.53 g/mol
Exact Mass237.98
IUPAC NameN'-(2,4,5-trichlorophenyl)ethane-1,2-diamine
SMILESNCCNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H9Cl3N2/c9-5-3-7(11)8(4-6(5)10)13-2-1-12/h3-4,13H,1-2,12H2
InChIKeyWXDHAHLMKMIXAY-UHFFFAOYSA-N
XLogP3.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine?
The IUPAC name of N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine (CID 23317101) is N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine is NCCNc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine?
The InChIKey is WXDHAHLMKMIXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3N2/c9-5-3-7(11)8(4-6(5)10)13-2-1-12/h3-4,13H,1-2,12H2.
What are the key properties of N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine?
N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine has a molecular weight of 239.53 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4,5-trichlorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 23317101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).