N-(4-chlorobutyl)-3-methylquinoxalin-2-amine

C13H16ClN3 — CID 106845037

IUPACN-(4-chlorobutyl)-3-methylquinoxalin-2-amine
SMILESCc1nc2ccccc2nc1NCCCCCl
InChIInChI=1S/C13H16ClN3/c1-10-13(15-9-5-4-8-14)17-12-7-3-2-6-11(12)16-10/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,17)
InChIKeyJBCDDETVXIRCCW-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.37
Rot. Bonds5

About N-(4-chlorobutyl)-3-methylquinoxalin-2-amine

N-(4-chlorobutyl)-3-methylquinoxalin-2-amine (PubChem CID 106845037) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N-(4-chlorobutyl)-3-methylquinoxalin-2-amine.

Molecular Properties

Compound NameN-(4-chlorobutyl)-3-methylquinoxalin-2-amine
PubChem CID106845037
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN-(4-chlorobutyl)-3-methylquinoxalin-2-amine
SMILESCc1nc2ccccc2nc1NCCCCCl
InChIInChI=1S/C13H16ClN3/c1-10-13(15-9-5-4-8-14)17-12-7-3-2-6-11(12)16-10/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,17)
InChIKeyJBCDDETVXIRCCW-UHFFFAOYSA-N
XLogP3.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-3-methylquinoxalin-2-amine?
The IUPAC name of N-(4-chlorobutyl)-3-methylquinoxalin-2-amine (CID 106845037) is N-(4-chlorobutyl)-3-methylquinoxalin-2-amine.
What is the SMILES notation for N-(4-chlorobutyl)-3-methylquinoxalin-2-amine?
The canonical SMILES for N-(4-chlorobutyl)-3-methylquinoxalin-2-amine is Cc1nc2ccccc2nc1NCCCCCl.
What is the InChIKey of N-(4-chlorobutyl)-3-methylquinoxalin-2-amine?
The InChIKey is JBCDDETVXIRCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-10-13(15-9-5-4-8-14)17-12-7-3-2-6-11(12)16-10/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,17).
What are the key properties of N-(4-chlorobutyl)-3-methylquinoxalin-2-amine?
N-(4-chlorobutyl)-3-methylquinoxalin-2-amine has a molecular weight of 249.75 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-3-methylquinoxalin-2-amine is sourced from PubChem (CID 106845037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).