6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine

C12H18ClN3 — CID 115474028

IUPAC6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine
SMILESCC1(Nc2nc(Cl)ccc2N)CCCCC1
InChIInChI=1S/C12H18ClN3/c1-12(7-3-2-4-8-12)16-11-9(14)5-6-10(13)15-11/h5-6H,2-4,7-8,14H2,1H3,(H,15,16)
InChIKeyAQRTYDTUBMAJDC-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.45
Rot. Bonds2

About 6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine

6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine (PubChem CID 115474028) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine
PubChem CID115474028
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine
SMILESCC1(Nc2nc(Cl)ccc2N)CCCCC1
InChIInChI=1S/C12H18ClN3/c1-12(7-3-2-4-8-12)16-11-9(14)5-6-10(13)15-11/h5-6H,2-4,7-8,14H2,1H3,(H,15,16)
InChIKeyAQRTYDTUBMAJDC-UHFFFAOYSA-N
XLogP3.45
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.45
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-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine?
The IUPAC name of 6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine (CID 115474028) is 6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine.
What is the SMILES notation for 6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine?
The canonical SMILES for 6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine is CC1(Nc2nc(Cl)ccc2N)CCCCC1.
What is the InChIKey of 6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine?
The InChIKey is AQRTYDTUBMAJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-12(7-3-2-4-8-12)16-11-9(14)5-6-10(13)15-11/h5-6H,2-4,7-8,14H2,1H3,(H,15,16).
What are the key properties of 6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine?
6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine has a molecular weight of 239.75 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(1-methylcyclohexyl)pyridine-2,3-diamine is sourced from PubChem (CID 115474028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).