3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine

C13H15Cl2N3O — CID 123358672

IUPAC3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine
SMILESCOc1cc2nc(N)c(CCCl)nc2cc1CCCl
InChIInChI=1S/C13H15Cl2N3O/c1-19-12-7-11-10(6-8(12)2-4-14)17-9(3-5-15)13(16)18-11/h6-7H,2-5H2,1H3,(H2,16,18)
InChIKeyLYBOTDIGABWSHK-UHFFFAOYSA-N
MW300.19 g/mol
LogP2.78
Rot. Bonds5

About 3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine

3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine (PubChem CID 123358672) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine.

Molecular Properties

Compound Name3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine
PubChem CID123358672
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine
SMILESCOc1cc2nc(N)c(CCCl)nc2cc1CCCl
InChIInChI=1S/C13H15Cl2N3O/c1-19-12-7-11-10(6-8(12)2-4-14)17-9(3-5-15)13(16)18-11/h6-7H,2-5H2,1H3,(H2,16,18)
InChIKeyLYBOTDIGABWSHK-UHFFFAOYSA-N
XLogP2.78
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-2,4,5-trimethoxybenzene
CID 64867522
1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene
CID 82469330
3-bromo-6,7-dimethoxyquinoxalin-2-amine
CID 133060724
2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
CID 54537238
4-chloro-2-(2-chloroethyl)-6,7-dimethoxyquinazoline
CID 90236933
6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine
CID 123202332
4-amino-5-(2-chloroethyl)-2-methoxybenzamide
CID 91050451
4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile
CID 141337550
2-(bromomethyl)-3,6,7-trimethoxyquinoxaline
CID 23349316
1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene
CID 116926660
4-chloro-6,7-dimethoxyquinolin-2-amine
CID 141028770
2-chloro-7-ethyl-6-methoxy-3-(trifluoromethyl)quinoxaline
CID 123460258

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine?
The IUPAC name of 3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine (CID 123358672) is 3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine.
What is the SMILES notation for 3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine?
The canonical SMILES for 3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine is COc1cc2nc(N)c(CCCl)nc2cc1CCCl.
What is the InChIKey of 3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine?
The InChIKey is LYBOTDIGABWSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-19-12-7-11-10(6-8(12)2-4-14)17-9(3-5-15)13(16)18-11/h6-7H,2-5H2,1H3,(H2,16,18).
What are the key properties of 3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine?
3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine has a molecular weight of 300.19 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine is sourced from PubChem (CID 123358672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).