6-chloro-4-N-propan-2-ylpyridine-3,4-diamine

C8H12ClN3 — CID 90176693

IUPAC6-chloro-4-N-propan-2-ylpyridine-3,4-diamine
SMILESCC(C)Nc1cc(Cl)ncc1N
InChIInChI=1S/C8H12ClN3/c1-5(2)12-7-3-8(9)11-4-6(7)10/h3-5H,10H2,1-2H3,(H,11,12)
InChIKeySQAICIWNKAXGTM-UHFFFAOYSA-N
MW185.66 g/mol
LogP2.14
Rot. Bonds2

About 6-chloro-4-N-propan-2-ylpyridine-3,4-diamine

6-chloro-4-N-propan-2-ylpyridine-3,4-diamine (PubChem CID 90176693) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is 6-chloro-4-N-propan-2-ylpyridine-3,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-propan-2-ylpyridine-3,4-diamine
PubChem CID90176693
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name6-chloro-4-N-propan-2-ylpyridine-3,4-diamine
SMILESCC(C)Nc1cc(Cl)ncc1N
InChIInChI=1S/C8H12ClN3/c1-5(2)12-7-3-8(9)11-4-6(7)10/h3-5H,10H2,1-2H3,(H,11,12)
InChIKeySQAICIWNKAXGTM-UHFFFAOYSA-N
XLogP2.14
TPSA50.94 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 ≤ 52.14
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 6-chloro-4-N-propan-2-ylpyridine-3,4-diamine?
The IUPAC name of 6-chloro-4-N-propan-2-ylpyridine-3,4-diamine (CID 90176693) is 6-chloro-4-N-propan-2-ylpyridine-3,4-diamine.
What is the SMILES notation for 6-chloro-4-N-propan-2-ylpyridine-3,4-diamine?
The canonical SMILES for 6-chloro-4-N-propan-2-ylpyridine-3,4-diamine is CC(C)Nc1cc(Cl)ncc1N.
What is the InChIKey of 6-chloro-4-N-propan-2-ylpyridine-3,4-diamine?
The InChIKey is SQAICIWNKAXGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3/c1-5(2)12-7-3-8(9)11-4-6(7)10/h3-5H,10H2,1-2H3,(H,11,12).
What are the key properties of 6-chloro-4-N-propan-2-ylpyridine-3,4-diamine?
6-chloro-4-N-propan-2-ylpyridine-3,4-diamine has a molecular weight of 185.66 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-propan-2-ylpyridine-3,4-diamine is sourced from PubChem (CID 90176693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).