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

C13H19N3O3 — CID 80781941

IUPAC1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
SMILESCNc1cccc(NC(C)C2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-9(12-7-4-8-19-12)15-11-6-3-5-10(14-2)13(11)16(17)18/h3,5-6,9,12,14-15H,4,7-8H2,1-2H3
InChIKeyRPBVEBNQSRKMML-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.62
Rot. Bonds5

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

1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine (PubChem CID 80781941) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
PubChem CID80781941
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
SMILESCNc1cccc(NC(C)C2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-9(12-7-4-8-19-12)15-11-6-3-5-10(14-2)13(11)16(17)18/h3,5-6,9,12,14-15H,4,7-8H2,1-2H3
InChIKeyRPBVEBNQSRKMML-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

2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid
CID 115542172
3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 115549566
1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80780888
N-(1-cyclopropylethyl)-3-hydrazinyl-2-nitroaniline
CID 80906458
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
5-nitro-4-N-[1-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80781177
1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80802971
1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80839098
5-nitro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 61147056
3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62682287
5-nitro-N-[1-(oxolan-2-yl)ethyl]-6-phenylpyridin-2-amine
CID 133408928

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine (CID 80781941) is 1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine is CNc1cccc(NC(C)C2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine?
The InChIKey is RPBVEBNQSRKMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(12-7-4-8-19-12)15-11-6-3-5-10(14-2)13(11)16(17)18/h3,5-6,9,12,14-15H,4,7-8H2,1-2H3.
What are the key properties of 1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine?
1-N-methyl-2-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-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 80781941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).