5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile

C13H18N4O2 — CID 115500583

IUPAC5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
SMILESCC(C)C(C)(CN)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H18N4O2/c1-9(2)13(3,8-15)16-11-4-5-12(17(18)19)10(6-11)7-14/h4-6,9,16H,8,15H2,1-3H3
InChIKeyNZSGKNFGEMVVTL-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.25
Rot. Bonds5

About 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile

5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile (PubChem CID 115500583) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
PubChem CID115500583
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
SMILESCC(C)C(C)(CN)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H18N4O2/c1-9(2)13(3,8-15)16-11-4-5-12(17(18)19)10(6-11)7-14/h4-6,9,16H,8,15H2,1-3H3
InChIKeyNZSGKNFGEMVVTL-UHFFFAOYSA-N
XLogP2.25
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.25
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

1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749964
2,3-dimethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 115310957
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-(3-cyano-4-nitroanilino)-2-methylpropanamide
CID 115500213
5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile
CID 115500353
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
CID 107865834
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile
CID 75523686
5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
CID 113414915
2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
CID 115499955
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile (CID 115500583) is 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile is CC(C)C(C)(CN)Nc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile?
The InChIKey is NZSGKNFGEMVVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9(2)13(3,8-15)16-11-4-5-12(17(18)19)10(6-11)7-14/h4-6,9,16H,8,15H2,1-3H3.
What are the key properties of 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile?
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile has a molecular weight of 262.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 115500583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).