3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine

C14H23N3O2 — CID 80754193

IUPAC3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
SMILESCCCCN(CC)c1cccc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O2/c1-4-7-11-16(6-3)13-10-8-9-12(15-5-2)14(13)17(18)19/h8-10,15H,4-7,11H2,1-3H3
InChIKeyJDKFLBGKBQRZKA-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.65
Rot. Bonds8

About 3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine

3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine (PubChem CID 80754193) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
PubChem CID80754193
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
SMILESCCCCN(CC)c1cccc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O2/c1-4-7-11-16(6-3)13-10-8-9-12(15-5-2)14(13)17(18)19/h8-10,15H,4-7,11H2,1-3H3
InChIKeyJDKFLBGKBQRZKA-UHFFFAOYSA-N
XLogP3.65
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 115993200
1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine
CID 80793409
3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80789477
1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine
CID 80785199
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol
CID 104557063
3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80751437
N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995642

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine (CID 80754193) is 3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine is CCCCN(CC)c1cccc(NCC)c1[N+](=O)[O-].
What is the InChIKey of 3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine?
The InChIKey is JDKFLBGKBQRZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-4-7-11-16(6-3)13-10-8-9-12(15-5-2)14(13)17(18)19/h8-10,15H,4-7,11H2,1-3H3.
What are the key properties of 3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine?
3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine has a molecular weight of 265.36 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80754193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).