3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine

C9H9ClN2O — CID 131025662

IUPAC3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine
SMILESC#CCONc1ccnc(C)c1Cl
InChIInChI=1S/C9H9ClN2O/c1-3-6-13-12-8-4-5-11-7(2)9(8)10/h1,4-5H,6H2,2H3,(H,11,12)
InChIKeyDMAKUZMKCGQOGO-UHFFFAOYSA-N
MW196.64 g/mol
LogP2.02
Rot. Bonds3

About 3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine

3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine (PubChem CID 131025662) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine
PubChem CID131025662
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine
SMILESC#CCONc1ccnc(C)c1Cl
InChIInChI=1S/C9H9ClN2O/c1-3-6-13-12-8-4-5-11-7(2)9(8)10/h1,4-5H,6H2,2H3,(H,11,12)
InChIKeyDMAKUZMKCGQOGO-UHFFFAOYSA-N
XLogP2.02
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine?
The IUPAC name of 3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine (CID 131025662) is 3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine?
The canonical SMILES for 3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine is C#CCONc1ccnc(C)c1Cl.
What is the InChIKey of 3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine?
The InChIKey is DMAKUZMKCGQOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-3-6-13-12-8-4-5-11-7(2)9(8)10/h1,4-5H,6H2,2H3,(H,11,12).
What are the key properties of 3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine?
3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine has a molecular weight of 196.64 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-prop-2-ynoxypyridin-4-amine is sourced from PubChem (CID 131025662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).