N-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine

C14H24ClN3O — CID 107156141

IUPACN-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine
SMILESCCCOc1cncc(NCC(Cl)CC(C)(C)C)n1
InChIInChI=1S/C14H24ClN3O/c1-5-6-19-13-10-16-9-12(18-13)17-8-11(15)7-14(2,3)4/h9-11H,5-8H2,1-4H3,(H,17,18)
InChIKeyJUQHCKKJDMODMW-UHFFFAOYSA-N
MW285.82 g/mol
LogP3.72
Rot. Bonds7

About N-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine

N-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine (PubChem CID 107156141) has the molecular formula C14H24ClN3O and a molecular weight of 285.82 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine
PubChem CID107156141
Molecular FormulaC14H24ClN3O
Molecular Weight285.82 g/mol
Exact Mass285.16
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine
SMILESCCCOc1cncc(NCC(Cl)CC(C)(C)C)n1
InChIInChI=1S/C14H24ClN3O/c1-5-6-19-13-10-16-9-12(18-13)17-8-11(15)7-14(2,3)4/h9-11H,5-8H2,1-4H3,(H,17,18)
InChIKeyJUQHCKKJDMODMW-UHFFFAOYSA-N
XLogP3.72
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 53.72
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-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine (CID 107156141) is N-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine is CCCOc1cncc(NCC(Cl)CC(C)(C)C)n1.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine?
The InChIKey is JUQHCKKJDMODMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3O/c1-5-6-19-13-10-16-9-12(18-13)17-8-11(15)7-14(2,3)4/h9-11H,5-8H2,1-4H3,(H,17,18).
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine?
N-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine has a molecular weight of 285.82 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)-6-propoxypyrazin-2-amine is sourced from PubChem (CID 107156141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).