N-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine

C12H20ClN3 — CID 63388875

IUPACN-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine
SMILESCCCCN(CCCl)c1nc(C)cnc1C
InChIInChI=1S/C12H20ClN3/c1-4-5-7-16(8-6-13)12-11(3)14-9-10(2)15-12/h9H,4-8H2,1-3H3
InChIKeyDBHMZBIVNVYQOY-UHFFFAOYSA-N
MW241.77 g/mol
LogP2.94
Rot. Bonds6

About N-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine

N-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine (PubChem CID 63388875) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine
PubChem CID63388875
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC NameN-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine
SMILESCCCCN(CCCl)c1nc(C)cnc1C
InChIInChI=1S/C12H20ClN3/c1-4-5-7-16(8-6-13)12-11(3)14-9-10(2)15-12/h9H,4-8H2,1-3H3
InChIKeyDBHMZBIVNVYQOY-UHFFFAOYSA-N
XLogP2.94
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine?
The IUPAC name of N-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine (CID 63388875) is N-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine is CCCCN(CCCl)c1nc(C)cnc1C.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine?
The InChIKey is DBHMZBIVNVYQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-4-5-7-16(8-6-13)12-11(3)14-9-10(2)15-12/h9H,4-8H2,1-3H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine?
N-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine has a molecular weight of 241.77 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-3,6-dimethylpyrazin-2-amine is sourced from PubChem (CID 63388875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).