1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine

C15H17N3O2 — CID 106751569

IUPAC1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine
SMILESCc1cc(C)cc(N(C)c2ccc([N+](=O)[O-])c(N)c2)c1
InChIInChI=1S/C15H17N3O2/c1-10-6-11(2)8-13(7-10)17(3)12-4-5-15(18(19)20)14(16)9-12/h4-9H,16H2,1-3H3
InChIKeyDYNCOEQREKMCSK-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.56
Rot. Bonds3

About 1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine

1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine (PubChem CID 106751569) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine
PubChem CID106751569
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine
SMILESCc1cc(C)cc(N(C)c2ccc([N+](=O)[O-])c(N)c2)c1
InChIInChI=1S/C15H17N3O2/c1-10-6-11(2)8-13(7-10)17(3)12-4-5-15(18(19)20)14(16)9-12/h4-9H,16H2,1-3H3
InChIKeyDYNCOEQREKMCSK-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

1-(3-amino-N-methyl-4-nitroanilino)propan-2-ol
CID 106751642
6-chloro-N-(3,5-dimethylphenyl)-N-methyl-3-nitropyridin-2-amine
CID 62004028
3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80817426
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571
5-(N,3-dimethylanilino)-2-nitrobenzonitrile
CID 115501146
1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine
CID 106751455
1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751680
1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106749892
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751500
1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine
CID 106751290
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
3-amino-4-nitrophenol;ethane
CID 142035460

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine (CID 106751569) is 1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine is Cc1cc(C)cc(N(C)c2ccc([N+](=O)[O-])c(N)c2)c1.
What is the InChIKey of 1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine?
The InChIKey is DYNCOEQREKMCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-6-11(2)8-13(7-10)17(3)12-4-5-15(18(19)20)14(16)9-12/h4-9H,16H2,1-3H3.
What are the key properties of 1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine?
1-N-(3,5-dimethylphenyl)-1-N-methyl-4-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 1-N-(3,5-dimethylphenyl)-1-N-methyl-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106751569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).