N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine

C15H22Cl3N3 — CID 106193002

IUPACN'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine
SMILESCN(CCCNc1nc(Cl)c(Cl)cc1Cl)C1CCCCC1
InChIInChI=1S/C15H22Cl3N3/c1-21(11-6-3-2-4-7-11)9-5-8-19-15-13(17)10-12(16)14(18)20-15/h10-11H,2-9H2,1H3,(H,19,20)
InChIKeyPTOKSWXUQJTQSV-UHFFFAOYSA-N
MW350.72 g/mol
LogP5.11
Rot. Bonds6

About N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine

N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine (PubChem CID 106193002) has the molecular formula C15H22Cl3N3 and a molecular weight of 350.72 g/mol. Its IUPAC name is N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine
PubChem CID106193002
Molecular FormulaC15H22Cl3N3
Molecular Weight350.72 g/mol
Exact Mass349.09
IUPAC NameN'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine
SMILESCN(CCCNc1nc(Cl)c(Cl)cc1Cl)C1CCCCC1
InChIInChI=1S/C15H22Cl3N3/c1-21(11-6-3-2-4-7-11)9-5-8-19-15-13(17)10-12(16)14(18)20-15/h10-11H,2-9H2,1H3,(H,19,20)
InChIKeyPTOKSWXUQJTQSV-UHFFFAOYSA-N
XLogP5.11
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.72
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine?
The IUPAC name of N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine (CID 106193002) is N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine.
What is the SMILES notation for N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine?
The canonical SMILES for N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine is CN(CCCNc1nc(Cl)c(Cl)cc1Cl)C1CCCCC1.
What is the InChIKey of N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine?
The InChIKey is PTOKSWXUQJTQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl3N3/c1-21(11-6-3-2-4-7-11)9-5-8-19-15-13(17)10-12(16)14(18)20-15/h10-11H,2-9H2,1H3,(H,19,20).
What are the key properties of N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine?
N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine has a molecular weight of 350.72 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)propane-1,3-diamine is sourced from PubChem (CID 106193002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).