3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

C12H19N3O3 — CID 80772856

IUPAC3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCOCCCNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O3/c1-3-18-6-4-5-14-11-7-10(13-2)8-12(9-11)15(16)17/h7-9,13-14H,3-6H2,1-2H3
InChIKeyQPUFVPGABHHWPV-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.47
Rot. Bonds8

About 3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80772856) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80772856
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCOCCCNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O3/c1-3-18-6-4-5-14-11-7-10(13-2)8-12(9-11)15(16)17/h7-9,13-14H,3-6H2,1-2H3
InChIKeyQPUFVPGABHHWPV-UHFFFAOYSA-N
XLogP2.47
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
CID 80844400
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
CID 80827179
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
3-methyl-5-nitro-N-(3-propoxypropyl)aniline
CID 112649379
1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
CID 107818914
3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80846115
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]acetamide
CID 106241889
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80772856) is 3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is CCOCCCNc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is QPUFVPGABHHWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-18-6-4-5-14-11-7-10(13-2)8-12(9-11)15(16)17/h7-9,13-14H,3-6H2,1-2H3.
What are the key properties of 3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 253.30 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80772856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).