1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine

C14H15N3O2 — CID 82299917

IUPAC1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine
SMILESCCc1ccc(Nc2ccc(N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O2/c1-2-10-3-6-12(7-4-10)16-13-8-5-11(15)9-14(13)17(18)19/h3-9,16H,2,15H2,1H3
InChIKeyYENUBYXENPTYPS-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.48
Rot. Bonds4

About 1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine

1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine (PubChem CID 82299917) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine
PubChem CID82299917
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine
SMILESCCc1ccc(Nc2ccc(N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O2/c1-2-10-3-6-12(7-4-10)16-13-8-5-11(15)9-14(13)17(18)19/h3-9,16H,2,15H2,1H3
InChIKeyYENUBYXENPTYPS-UHFFFAOYSA-N
XLogP3.48
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.48
H-Bond Donors ≤ 52
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

1-N-(4-ethylphenyl)-2-methylbenzene-1,4-diamine
CID 43165590
ethyl 5-amino-2-(4-ethylanilino)benzoate
CID 63425348
4-N-(4-ethylphenyl)benzene-1,4-diamine
CID 4764083
1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
CID 145250251
1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
CID 162439486
1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one
CID 21327729
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
4-chloro-3-N-(4-methyl-2-nitrophenyl)benzene-1,3-diamine
CID 54903075
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
4-(4-ethylanilino)-3,5-dinitrobenzoyl chloride
CID 132591591

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine (CID 82299917) is 1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine is CCc1ccc(Nc2ccc(N)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine?
The InChIKey is YENUBYXENPTYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-10-3-6-12(7-4-10)16-13-8-5-11(15)9-14(13)17(18)19/h3-9,16H,2,15H2,1H3.
What are the key properties of 1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine?
1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine has a molecular weight of 257.29 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 82299917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).