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

C13H21N3O2 — CID 80802971

IUPAC1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
SMILESCCC(C)C(C)Nc1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O2/c1-5-9(2)10(3)15-12-8-6-7-11(14-4)13(12)16(17)18/h6-10,14-15H,5H2,1-4H3
InChIKeyUSUJIQBXFNVHLM-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.48
Rot. Bonds6

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

1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine (PubChem CID 80802971) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
PubChem CID80802971
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
SMILESCCC(C)C(C)Nc1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O2/c1-5-9(2)10(3)15-12-8-6-7-11(14-4)13(12)16(17)18/h6-10,14-15H,5H2,1-4H3
InChIKeyUSUJIQBXFNVHLM-UHFFFAOYSA-N
XLogP3.48
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.48
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-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80839098
2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol
CID 80842073
3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol
CID 80848426
1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810799
2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide
CID 80800878
N-ethyl-N-methyl-2-[3-(methylamino)-2-nitroanilino]propanamide
CID 103113883
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
3-N-[1-(dimethylamino)-4-methylpentan-2-yl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80783851
1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80781941
3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 102604991
N-methyl-2,3-dinitroaniline
CID 12620251

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine (CID 80802971) is 1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine is CCC(C)C(C)Nc1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine?
The InChIKey is USUJIQBXFNVHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-9(2)10(3)15-12-8-6-7-11(14-4)13(12)16(17)18/h6-10,14-15H,5H2,1-4H3.
What are the key properties of 1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine has a molecular weight of 251.33 g/mol, XLogP of 3.48, 6 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-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80802971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).