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

C13H22N4O2 — CID 80778166

IUPAC3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2/c1-4-14-11-7-5-8-12(13(11)17(18)19)15-9-6-10-16(2)3/h5,7-8,14-15H,4,6,9-10H2,1-3H3
InChIKeyGRSNCOZLPPSFJA-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.39
Rot. Bonds8

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

3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine (PubChem CID 80778166) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
PubChem CID80778166
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2/c1-4-14-11-7-5-8-12(13(11)17(18)19)15-9-6-10-16(2)3/h5,7-8,14-15H,4,6,9-10H2,1-3H3
InChIKeyGRSNCOZLPPSFJA-UHFFFAOYSA-N
XLogP2.39
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.39
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

1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733
1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
CID 80812867
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
CID 115542381
5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
CID 106138170
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80771221
2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 60789823
3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 113258955
N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide
CID 106343361
1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80790980

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine (CID 80778166) is 3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine is CCNc1cccc(NCCCN(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The InChIKey is GRSNCOZLPPSFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-4-14-11-7-5-8-12(13(11)17(18)19)15-9-6-10-16(2)3/h5,7-8,14-15H,4,6,9-10H2,1-3H3.
What are the key properties of 3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine?
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine has a molecular weight of 266.34 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80778166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).