1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine

C8H12ClN3 — CID 55273502

IUPAC1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine
SMILESCc1cc(Cl)ncc1C(N)CN
InChIInChI=1S/C8H12ClN3/c1-5-2-8(9)12-4-6(5)7(11)3-10/h2,4,7H,3,10-11H2,1H3
InChIKeyPPTSJLVIUXIHMZ-UHFFFAOYSA-N
MW185.66 g/mol
LogP1.00
Rot. Bonds2

About 1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine

1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine (PubChem CID 55273502) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is 1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine
PubChem CID55273502
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine
SMILESCc1cc(Cl)ncc1C(N)CN
InChIInChI=1S/C8H12ClN3/c1-5-2-8(9)12-4-6(5)7(11)3-10/h2,4,7H,3,10-11H2,1H3
InChIKeyPPTSJLVIUXIHMZ-UHFFFAOYSA-N
XLogP1.00
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine?
The IUPAC name of 1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine (CID 55273502) is 1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for 1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine is Cc1cc(Cl)ncc1C(N)CN.
What is the InChIKey of 1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine?
The InChIKey is PPTSJLVIUXIHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3/c1-5-2-8(9)12-4-6(5)7(11)3-10/h2,4,7H,3,10-11H2,1H3.
What are the key properties of 1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine?
1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine has a molecular weight of 185.66 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4-methyl-3-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 55273502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).