6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine

C16H19ClN4 — CID 66981056

IUPAC6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine
SMILESCCC#Cc1cc2nc(NCC)c(NCC)nc2cc1Cl
InChIInChI=1S/C16H19ClN4/c1-4-7-8-11-9-13-14(10-12(11)17)21-16(19-6-3)15(20-13)18-5-2/h9-10H,4-6H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyVFWFBABMVCRBOG-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.91
Rot. Bonds4

About 6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine

6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine (PubChem CID 66981056) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine.

Molecular Properties

Compound Name6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine
PubChem CID66981056
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine
SMILESCCC#Cc1cc2nc(NCC)c(NCC)nc2cc1Cl
InChIInChI=1S/C16H19ClN4/c1-4-7-8-11-9-13-14(10-12(11)17)21-16(19-6-3)15(20-13)18-5-2/h9-10H,4-6H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyVFWFBABMVCRBOG-UHFFFAOYSA-N
XLogP3.91
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine?
The IUPAC name of 6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine (CID 66981056) is 6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine.
What is the SMILES notation for 6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine?
The canonical SMILES for 6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine is CCC#Cc1cc2nc(NCC)c(NCC)nc2cc1Cl.
What is the InChIKey of 6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine?
The InChIKey is VFWFBABMVCRBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-4-7-8-11-9-13-14(10-12(11)17)21-16(19-6-3)15(20-13)18-5-2/h9-10H,4-6H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of 6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine?
6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine has a molecular weight of 302.81 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-1-ynyl-7-chloro-2-N,3-N-diethylquinoxaline-2,3-diamine is sourced from PubChem (CID 66981056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).