3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

C15H17N3O3 — CID 80736535

IUPAC3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCOc1ccccc1Nc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c1-3-21-15-7-5-4-6-14(15)17-12-8-11(16-2)9-13(10-12)18(19)20/h4-10,16-17H,3H2,1-2H3
InChIKeyJJOHORBGEYGLNH-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.78
Rot. Bonds6

About 3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80736535) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80736535
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCOc1ccccc1Nc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c1-3-21-15-7-5-4-6-14(15)17-12-8-11(16-2)9-13(10-12)18(19)20/h4-10,16-17H,3H2,1-2H3
InChIKeyJJOHORBGEYGLNH-UHFFFAOYSA-N
XLogP3.78
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxy-N-(4-nitrophenyl)aniline
CID 4763832
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80761185
N-(2-ethoxyphenyl)-4-nitrobenzenesulfonamide
CID 779776
3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline
CID 80867585
3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80827494
N-(2-ethoxyphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 3941145
N-methyl-3-nitro-5-(2-propan-2-ylphenoxy)aniline
CID 80874041
3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80759918
2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone
CID 110825014
3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80783644
2-[4-(2-ethoxyanilino)anilino]phenol
CID 139619306

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80736535) is 3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is CCOc1ccccc1Nc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is JJOHORBGEYGLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-21-15-7-5-4-6-14(15)17-12-8-11(16-2)9-13(10-12)18(19)20/h4-10,16-17H,3H2,1-2H3.
What are the key properties of 3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 287.32 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-ethoxyphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80736535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).