3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile

C11H14N4O2 — CID 104713971

IUPAC3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
SMILESCC(C)(N)CNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O2/c1-11(2,13)7-14-9-5-8(6-12)3-4-10(9)15(16)17/h3-5,14H,7,13H2,1-2H3
InChIKeyKUKFUUFJPUSKCM-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.62
Rot. Bonds4

About 3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile

3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile (PubChem CID 104713971) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
PubChem CID104713971
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
SMILESCC(C)(N)CNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O2/c1-11(2,13)7-14-9-5-8(6-12)3-4-10(9)15(16)17/h3-5,14H,7,13H2,1-2H3
InChIKeyKUKFUUFJPUSKCM-UHFFFAOYSA-N
XLogP1.62
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-nitro-3-(propylamino)benzonitrile
CID 115763494
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile
CID 104713993
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765
2-(5-cyano-2-nitroanilino)-2-methylpropanamide
CID 104713533
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile (CID 104713971) is 3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile is CC(C)(N)CNc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile?
The InChIKey is KUKFUUFJPUSKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-11(2,13)7-14-9-5-8(6-12)3-4-10(9)15(16)17/h3-5,14H,7,13H2,1-2H3.
What are the key properties of 3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile?
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile has a molecular weight of 234.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile is sourced from PubChem (CID 104713971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).