1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine

C14H23N3O2 — CID 80793409

IUPAC1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine
SMILESCCCC(C)N(C)c1cccc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O2/c1-5-8-11(3)16(4)13-10-7-9-12(15-6-2)14(13)17(18)19/h7,9-11,15H,5-6,8H2,1-4H3
InChIKeyJJTKGCKJRKYAHE-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.65
Rot. Bonds7

About 1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine

1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine (PubChem CID 80793409) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine
PubChem CID80793409
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine
SMILESCCCC(C)N(C)c1cccc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O2/c1-5-8-11(3)16(4)13-10-7-9-12(15-6-2)14(13)17(18)19/h7,9-11,15H,5-6,8H2,1-4H3
InChIKeyJJTKGCKJRKYAHE-UHFFFAOYSA-N
XLogP3.65
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol
CID 104557063
3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80788463
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80754193
1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol
CID 80810177
3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 115988758
3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80825696
1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine
CID 80785199
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
3-bromo-N-ethyl-2-nitroaniline
CID 119085708

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine (CID 80793409) is 1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine is CCCC(C)N(C)c1cccc(NCC)c1[N+](=O)[O-].
What is the InChIKey of 1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine?
The InChIKey is JJTKGCKJRKYAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-5-8-11(3)16(4)13-10-7-9-12(15-6-2)14(13)17(18)19/h7,9-11,15H,5-6,8H2,1-4H3.
What are the key properties of 1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine?
1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine has a molecular weight of 265.36 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine is sourced from PubChem (CID 80793409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).