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

C12H18ClN3 — CID 115474196

IUPAC6-chloro-2-N-(1-cyclopropylbutan-2-yl)pyridine-2,3-diamine
SMILESCCC(CC1CC1)Nc1nc(Cl)ccc1N
InChIInChI=1S/C12H18ClN3/c1-2-9(7-8-3-4-8)15-12-10(14)5-6-11(13)16-12/h5-6,8-9H,2-4,7,14H2,1H3,(H,15,16)
InChIKeyUNCVQBBQLVPAIM-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.31
Rot. Bonds5

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

6-chloro-2-N-(1-cyclopropylbutan-2-yl)pyridine-2,3-diamine (PubChem CID 115474196) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 6-chloro-2-N-(1-cyclopropylbutan-2-yl)pyridine-2,3-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(1-cyclopropylbutan-2-yl)pyridine-2,3-diamine
PubChem CID115474196
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name6-chloro-2-N-(1-cyclopropylbutan-2-yl)pyridine-2,3-diamine
SMILESCCC(CC1CC1)Nc1nc(Cl)ccc1N
InChIInChI=1S/C12H18ClN3/c1-2-9(7-8-3-4-8)15-12-10(14)5-6-11(13)16-12/h5-6,8-9H,2-4,7,14H2,1H3,(H,15,16)
InChIKeyUNCVQBBQLVPAIM-UHFFFAOYSA-N
XLogP3.31
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.31
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-cyclopropylbutan-2-yl)pyridine-2,3-diamine?
The IUPAC name of 6-chloro-2-N-(1-cyclopropylbutan-2-yl)pyridine-2,3-diamine (CID 115474196) is 6-chloro-2-N-(1-cyclopropylbutan-2-yl)pyridine-2,3-diamine.
What is the SMILES notation for 6-chloro-2-N-(1-cyclopropylbutan-2-yl)pyridine-2,3-diamine?
The canonical SMILES for 6-chloro-2-N-(1-cyclopropylbutan-2-yl)pyridine-2,3-diamine is CCC(CC1CC1)Nc1nc(Cl)ccc1N.
What is the InChIKey of 6-chloro-2-N-(1-cyclopropylbutan-2-yl)pyridine-2,3-diamine?
The InChIKey is UNCVQBBQLVPAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-2-9(7-8-3-4-8)15-12-10(14)5-6-11(13)16-12/h5-6,8-9H,2-4,7,14H2,1H3,(H,15,16).
What are the key properties of 6-chloro-2-N-(1-cyclopropylbutan-2-yl)pyridine-2,3-diamine?
6-chloro-2-N-(1-cyclopropylbutan-2-yl)pyridine-2,3-diamine has a molecular weight of 239.75 g/mol, XLogP of 3.31, 5 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-cyclopropylbutan-2-yl)pyridine-2,3-diamine is sourced from PubChem (CID 115474196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).