N-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine

C13H22ClN3O — CID 106167669

IUPACN-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine
SMILESCCC(C)(CCCl)Nc1cncc(OC(C)C)n1
InChIInChI=1S/C13H22ClN3O/c1-5-13(4,6-7-14)17-11-8-15-9-12(16-11)18-10(2)3/h8-10H,5-7H2,1-4H3,(H,16,17)
InChIKeyDCNQJDHCGPDDPJ-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.47
Rot. Bonds7

About N-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine

N-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine (PubChem CID 106167669) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine
PubChem CID106167669
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine
SMILESCCC(C)(CCCl)Nc1cncc(OC(C)C)n1
InChIInChI=1S/C13H22ClN3O/c1-5-13(4,6-7-14)17-11-8-15-9-12(16-11)18-10(2)3/h8-10H,5-7H2,1-4H3,(H,16,17)
InChIKeyDCNQJDHCGPDDPJ-UHFFFAOYSA-N
XLogP3.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.47
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-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine (CID 106167669) is N-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine is CCC(C)(CCCl)Nc1cncc(OC(C)C)n1.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine?
The InChIKey is DCNQJDHCGPDDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-5-13(4,6-7-14)17-11-8-15-9-12(16-11)18-10(2)3/h8-10H,5-7H2,1-4H3,(H,16,17).
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine?
N-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine has a molecular weight of 271.79 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)-6-propan-2-yloxypyrazin-2-amine is sourced from PubChem (CID 106167669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).