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

C14H23N3O2 — CID 80839098

IUPAC1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NC(C)CCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O2/c1-10(2)8-9-11(3)16-13-7-5-6-12(15-4)14(13)17(18)19/h5-7,10-11,15-16H,8-9H2,1-4H3
InChIKeyZPSGLJYALJYVKP-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.87
Rot. Bonds7

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

1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine (PubChem CID 80839098) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
PubChem CID80839098
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NC(C)CCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O2/c1-10(2)8-9-11(3)16-13-7-5-6-12(15-4)14(13)17(18)19/h5-7,10-11,15-16H,8-9H2,1-4H3
InChIKeyZPSGLJYALJYVKP-UHFFFAOYSA-N
XLogP3.87
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-hydrazinyl-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 80897164
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810799
N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43718167
3-N-[1-(dimethylamino)-4-methylpentan-2-yl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80783851
1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80802971
2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol
CID 80842073
3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol
CID 80848426
3-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
1-N-methyl-3-N-(2-methylpropyl)-2-nitro-3-N-propan-2-ylbenzene-1,3-diamine
CID 80820580
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
3-(3-methyl-2-nitroanilino)butan-1-ol
CID 102605197

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine (CID 80839098) is 1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine is CNc1cccc(NC(C)CCC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine?
The InChIKey is ZPSGLJYALJYVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-10(2)8-9-11(3)16-13-7-5-6-12(15-4)14(13)17(18)19/h5-7,10-11,15-16H,8-9H2,1-4H3.
What are the key properties of 1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine has a molecular weight of 265.36 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80839098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).