N'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine

C8H12ClN3 — CID 10997737

IUPACN'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc(Cl)nc1
InChIInChI=1S/C8H12ClN3/c9-8-2-1-7(6-12-8)5-11-4-3-10/h1-2,6,11H,3-5,10H2
InChIKeyHKSZSGAPTPXYTI-UHFFFAOYSA-N
MW185.66 g/mol
LogP0.78
Rot. Bonds4

About N'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine

N'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine (PubChem CID 10997737) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is N'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine
PubChem CID10997737
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC NameN'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc(Cl)nc1
InChIInChI=1S/C8H12ClN3/c9-8-2-1-7(6-12-8)5-11-4-3-10/h1-2,6,11H,3-5,10H2
InChIKeyHKSZSGAPTPXYTI-UHFFFAOYSA-N
XLogP0.78
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 50.78
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-3-pyridinyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine (CID 10997737) is N'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine is NCCNCc1ccc(Cl)nc1.
What is the InChIKey of N'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine?
The InChIKey is HKSZSGAPTPXYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3/c9-8-2-1-7(6-12-8)5-11-4-3-10/h1-2,6,11H,3-5,10H2.
What are the key properties of N'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine?
N'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine has a molecular weight of 185.66 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-chloro-3-pyridinyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 10997737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).