1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine

C12H20N4O2 — CID 106749964

IUPAC1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine
SMILESCC(C)C(C)(CN)Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H20N4O2/c1-8(2)12(3,7-13)15-9-4-5-11(16(17)18)10(14)6-9/h4-6,8,15H,7,13-14H2,1-3H3
InChIKeyBJNBULBHIZIOOI-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.96
Rot. Bonds5

About 1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine

1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine (PubChem CID 106749964) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine
PubChem CID106749964
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine
SMILESCC(C)C(C)(CN)Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H20N4O2/c1-8(2)12(3,7-13)15-9-4-5-11(16(17)18)10(14)6-9/h4-6,8,15H,7,13-14H2,1-3H3
InChIKeyBJNBULBHIZIOOI-UHFFFAOYSA-N
XLogP1.96
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 115500583
2,3-dimethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 115310957
2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine
CID 112649572
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
CID 106749442
1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
CID 106749181
1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
CID 106749260
2,3-dimethyl-2-N-(8-nitroquinolin-5-yl)butane-1,2-diamine
CID 115310850
4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
CID 106749390

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine (CID 106749964) is 1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine is CC(C)C(C)(CN)Nc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine?
The InChIKey is BJNBULBHIZIOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8(2)12(3,7-13)15-9-4-5-11(16(17)18)10(14)6-9/h4-6,8,15H,7,13-14H2,1-3H3.
What are the key properties of 1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine?
1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine has a molecular weight of 252.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).