3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine

C15H17N3O2 — CID 80754221

IUPAC3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCCN(c1ccccc1C)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O2/c1-3-17(13-9-5-4-7-11(13)2)14-10-6-8-12(16)15(14)18(19)20/h4-10H,3,16H2,1-2H3
InChIKeyUNLHRZIDSUFJLL-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.64
Rot. Bonds4

About 3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine

3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80754221) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine
PubChem CID80754221
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCCN(c1ccccc1C)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O2/c1-3-17(13-9-5-4-7-11(13)2)14-10-6-8-12(16)15(14)18(19)20/h4-10H,3,16H2,1-2H3
InChIKeyUNLHRZIDSUFJLL-UHFFFAOYSA-N
XLogP3.64
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
CID 104838684
4-bromo-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
CID 63462845
3-chloro-1-N-ethyl-1-N-(2-methylphenyl)benzene-1,2-diamine
CID 104833908
2-(3-amino-N-methyl-2-nitroanilino)ethanol
CID 80771722
3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80817426
2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline
CID 62183217
3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80808517
2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide
CID 80806176
2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid
CID 69230228
(3-amino-2-nitrophenyl)-phenylsulfamic acid
CID 150131186
ethane;N-ethyl-2-methyl-N-(3-methylphenyl)aniline
CID 142266780
2-chloro-1-N-ethyl-1-N-(2-methylphenyl)benzene-1,4-diamine
CID 29039749

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine (CID 80754221) is 3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine is CCN(c1ccccc1C)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is UNLHRZIDSUFJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-17(13-9-5-4-7-11(13)2)14-10-6-8-12(16)15(14)18(19)20/h4-10H,3,16H2,1-2H3.
What are the key properties of 3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine?
3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 271.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80754221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).