2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile

C13H17N3O2 — CID 47184868

IUPAC2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
SMILESCC(C)(C)CCNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H17N3O2/c1-13(2,3)6-7-15-12-5-4-11(16(17)18)8-10(12)9-14/h4-5,8,15H,6-7H2,1-3H3
InChIKeyWWGBRPCXSDHTON-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.31
Rot. Bonds4

About 2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile

2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile (PubChem CID 47184868) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
PubChem CID47184868
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
SMILESCC(C)(C)CCNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H17N3O2/c1-13(2,3)6-7-15-12-5-4-11(16(17)18)8-10(12)9-14/h4-5,8,15H,6-7H2,1-3H3
InChIKeyWWGBRPCXSDHTON-UHFFFAOYSA-N
XLogP3.31
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile
CID 103704647
N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline
CID 55211790
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile?
The IUPAC name of 2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile (CID 47184868) is 2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile is CC(C)(C)CCNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile?
The InChIKey is WWGBRPCXSDHTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2,3)6-7-15-12-5-4-11(16(17)18)8-10(12)9-14/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile?
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile is sourced from PubChem (CID 47184868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).