3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine

C11H18N4O2 — CID 80770656

IUPAC3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H18N4O2/c1-12-9-6-10(13-4-5-14(2)3)8-11(7-9)15(16)17/h6-8,12-13H,4-5H2,1-3H3
InChIKeyWXLLMYHTUQMPKB-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.61
Rot. Bonds6

About 3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80770656) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80770656
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H18N4O2/c1-12-9-6-10(13-4-5-14(2)3)8-11(7-9)15(16)17/h6-8,12-13H,4-5H2,1-3H3
InChIKeyWXLLMYHTUQMPKB-UHFFFAOYSA-N
XLogP1.61
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.61
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

1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80845787
1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
CID 107818914
methyl 2-[3-(methylamino)-5-nitroanilino]acetate
CID 80778005
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80772856
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]ethanol
CID 80827179
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80770656) is 3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine is CNc1cc(NCCN(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is WXLLMYHTUQMPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-12-9-6-10(13-4-5-14(2)3)8-11(7-9)15(16)17/h6-8,12-13H,4-5H2,1-3H3.
What are the key properties of 3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 238.29 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80770656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).