N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine

C13H20ClN3O — CID 65028885

IUPACN-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine
SMILESCCOc1cncc(NCC2CCCCC2Cl)n1
InChIInChI=1S/C13H20ClN3O/c1-2-18-13-9-15-8-12(17-13)16-7-10-5-3-4-6-11(10)14/h8-11H,2-7H2,1H3,(H,16,17)
InChIKeyLMKRVWLFGQEQKR-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.08
Rot. Bonds5

About N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine

N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine (PubChem CID 65028885) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine.

Molecular Properties

Compound NameN-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine
PubChem CID65028885
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC NameN-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine
SMILESCCOc1cncc(NCC2CCCCC2Cl)n1
InChIInChI=1S/C13H20ClN3O/c1-2-18-13-9-15-8-12(17-13)16-7-10-5-3-4-6-11(10)14/h8-11H,2-7H2,1H3,(H,16,17)
InChIKeyLMKRVWLFGQEQKR-UHFFFAOYSA-N
XLogP3.08
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine?
The IUPAC name of N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine (CID 65028885) is N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine.
What is the SMILES notation for N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine?
The canonical SMILES for N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine is CCOc1cncc(NCC2CCCCC2Cl)n1.
What is the InChIKey of N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine?
The InChIKey is LMKRVWLFGQEQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-2-18-13-9-15-8-12(17-13)16-7-10-5-3-4-6-11(10)14/h8-11H,2-7H2,1H3,(H,16,17).
What are the key properties of N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine?
N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine has a molecular weight of 269.78 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexyl)methyl]-6-ethoxypyrazin-2-amine is sourced from PubChem (CID 65028885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).