3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one

C13H22ClN3O — CID 106141809

IUPAC3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NCC(C)(C)CCCl)c1=O
InChIInChI=1S/C13H22ClN3O/c1-10(2)17-8-7-15-11(12(17)18)16-9-13(3,4)5-6-14/h7-8,10H,5-6,9H2,1-4H3,(H,15,16)
InChIKeyIITRKCSAAHKRHQ-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.89
Rot. Bonds6

About 3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one

3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one (PubChem CID 106141809) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one
PubChem CID106141809
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NCC(C)(C)CCCl)c1=O
InChIInChI=1S/C13H22ClN3O/c1-10(2)17-8-7-15-11(12(17)18)16-9-13(3,4)5-6-14/h7-8,10H,5-6,9H2,1-4H3,(H,15,16)
InChIKeyIITRKCSAAHKRHQ-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.89
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 3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one (CID 106141809) is 3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(NCC(C)(C)CCCl)c1=O.
What is the InChIKey of 3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is IITRKCSAAHKRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-10(2)17-8-7-15-11(12(17)18)16-9-13(3,4)5-6-14/h7-8,10H,5-6,9H2,1-4H3,(H,15,16).
What are the key properties of 3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one?
3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 271.79 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,2-dimethylbutyl)amino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 106141809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).