N'-(6-chloro-2-pyridinyl)butane-1,4-diamine

C9H14ClN3 — CID 117097392

IUPACN'-(6-chloro-2-pyridinyl)butane-1,4-diamine
SMILESNCCCCNc1cccc(Cl)n1
InChIInChI=1S/C9H14ClN3/c10-8-4-3-5-9(13-8)12-7-2-1-6-11/h3-5H,1-2,6-7,11H2,(H,12,13)
InChIKeyXJQPKFNHMLVQOX-UHFFFAOYSA-N
MW199.69 g/mol
LogP1.89
Rot. Bonds5

About N'-(6-chloro-2-pyridinyl)butane-1,4-diamine

N'-(6-chloro-2-pyridinyl)butane-1,4-diamine (PubChem CID 117097392) has the molecular formula C9H14ClN3 and a molecular weight of 199.69 g/mol. Its IUPAC name is N'-(6-chloro-2-pyridinyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(6-chloro-2-pyridinyl)butane-1,4-diamine
PubChem CID117097392
Molecular FormulaC9H14ClN3
Molecular Weight199.69 g/mol
Exact Mass199.09
IUPAC NameN'-(6-chloro-2-pyridinyl)butane-1,4-diamine
SMILESNCCCCNc1cccc(Cl)n1
InChIInChI=1S/C9H14ClN3/c10-8-4-3-5-9(13-8)12-7-2-1-6-11/h3-5H,1-2,6-7,11H2,(H,12,13)
InChIKeyXJQPKFNHMLVQOX-UHFFFAOYSA-N
XLogP1.89
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.69
LogP ≤ 51.89
H-Bond Donors ≤ 52
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'-(6-chloro-2-pyridinyl)butane-1,4-diamine?
The IUPAC name of N'-(6-chloro-2-pyridinyl)butane-1,4-diamine (CID 117097392) is N'-(6-chloro-2-pyridinyl)butane-1,4-diamine.
What is the SMILES notation for N'-(6-chloro-2-pyridinyl)butane-1,4-diamine?
The canonical SMILES for N'-(6-chloro-2-pyridinyl)butane-1,4-diamine is NCCCCNc1cccc(Cl)n1.
What is the InChIKey of N'-(6-chloro-2-pyridinyl)butane-1,4-diamine?
The InChIKey is XJQPKFNHMLVQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3/c10-8-4-3-5-9(13-8)12-7-2-1-6-11/h3-5H,1-2,6-7,11H2,(H,12,13).
What are the key properties of N'-(6-chloro-2-pyridinyl)butane-1,4-diamine?
N'-(6-chloro-2-pyridinyl)butane-1,4-diamine has a molecular weight of 199.69 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-chloro-2-pyridinyl)butane-1,4-diamine is sourced from PubChem (CID 117097392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).