1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine

C13H21N3O2 — CID 62507801

IUPAC1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine
SMILESCC(C)CN(c1ccc([N+](=O)[O-])cc1N)C(C)C
InChIInChI=1S/C13H21N3O2/c1-9(2)8-15(10(3)4)13-6-5-11(16(17)18)7-12(13)14/h5-7,9-10H,8,14H2,1-4H3
InChIKeyYAFOUUUXDQANHW-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.05
Rot. Bonds5

About 1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine

1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine (PubChem CID 62507801) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine
PubChem CID62507801
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine
SMILESCC(C)CN(c1ccc([N+](=O)[O-])cc1N)C(C)C
InChIInChI=1S/C13H21N3O2/c1-9(2)8-15(10(3)4)13-6-5-11(16(17)18)7-12(13)14/h5-7,9-10H,8,14H2,1-4H3
InChIKeyYAFOUUUXDQANHW-UHFFFAOYSA-N
XLogP3.05
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.05
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

2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 62143955
2-[methyl(2-methylpropyl)amino]-5-nitrobenzenesulfonamide
CID 47464103
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 62155970
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide
CID 62143776
2-(dimethylamino)-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 47163635
1-N-methyl-1-N-(2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507646
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine
CID 62508623
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
CID 64643080
1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine
CID 62506135

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine?
The IUPAC name of 1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine (CID 62507801) is 1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine is CC(C)CN(c1ccc([N+](=O)[O-])cc1N)C(C)C.
What is the InChIKey of 1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine?
The InChIKey is YAFOUUUXDQANHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)8-15(10(3)4)13-6-5-11(16(17)18)7-12(13)14/h5-7,9-10H,8,14H2,1-4H3.
What are the key properties of 1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine?
1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine has a molecular weight of 251.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methylpropyl)-4-nitro-1-N-propan-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 62507801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).