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

C15H17N3O2 — CID 80817426

IUPAC3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCc1cc(C)cc(N(C)c2cccc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O2/c1-10-7-11(2)9-12(8-10)17(3)14-6-4-5-13(16)15(14)18(19)20/h4-9H,16H2,1-3H3
InChIKeyROCRSZBSAZPFCU-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.56
Rot. Bonds3

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

3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine (PubChem CID 80817426) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine
PubChem CID80817426
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCc1cc(C)cc(N(C)c2cccc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O2/c1-10-7-11(2)9-12(8-10)17(3)14-6-4-5-13(16)15(14)18(19)20/h4-9H,16H2,1-3H3
InChIKeyROCRSZBSAZPFCU-UHFFFAOYSA-N
XLogP3.56
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.56
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-N-(3,5-dimethylphenyl)-3-N,2-dimethylbenzene-1,3-diamine
CID 55146231
1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751569
1-N-(3,5-dimethylphenyl)-1-N,4-dimethylbenzene-1,2-diamine
CID 62003537
2-(3-amino-N-methyl-2-nitroanilino)ethanol
CID 80771722
1-N-(3,5-dimethylphenyl)-3-fluoro-1-N-methylbenzene-1,2-diamine
CID 62002994
2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid
CID 69230228
3-(5-methyl-2-nitrophenoxy)-2-nitroaniline
CID 80879136
3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80754221
3-fluoro-N-methyl-2-nitro-N-phenylaniline
CID 62663622
(3-amino-2-nitrophenyl)-phenylsulfamic acid
CID 150131186
3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80808517
3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide
CID 106918451

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine (CID 80817426) is 3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine is Cc1cc(C)cc(N(C)c2cccc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine?
The InChIKey is ROCRSZBSAZPFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-7-11(2)9-12(8-10)17(3)14-6-4-5-13(16)15(14)18(19)20/h4-9H,16H2,1-3H3.
What are the key properties of 3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine?
3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine has a molecular weight of 271.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80817426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).