1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine

C13H19N3O3 — CID 80780888

IUPAC1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
SMILESCNc1cc(NC(C)C2CCCO2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-9(13-4-3-5-19-13)15-11-6-10(14-2)7-12(8-11)16(17)18/h6-9,13-15H,3-5H2,1-2H3
InChIKeyJAUXTOYXYRSONU-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.62
Rot. Bonds5

About 1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine

1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine (PubChem CID 80780888) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
PubChem CID80780888
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
SMILESCNc1cc(NC(C)C2CCCO2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-9(13-4-3-5-19-13)15-11-6-10(14-2)7-12(8-11)16(17)18/h6-9,13-15H,3-5H2,1-2H3
InChIKeyJAUXTOYXYRSONU-UHFFFAOYSA-N
XLogP2.62
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80782028
5-nitro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 61147056
1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80781941
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
1-N-methyl-3-N-(3-methylbutan-2-yl)-5-nitrobenzene-1,3-diamine
CID 80753774
1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 51983154
3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine
CID 43421926
4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine
CID 106750412
2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 62146601
2-fluoro-3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103297145
4-nitro-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 82995799
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine (CID 80780888) is 1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine is CNc1cc(NC(C)C2CCCO2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine?
The InChIKey is JAUXTOYXYRSONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(13-4-3-5-19-13)15-11-6-10(14-2)7-12(8-11)16(17)18/h6-9,13-15H,3-5H2,1-2H3.
What are the key properties of 1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine?
1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine has a molecular weight of 265.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 80780888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).