2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile

C13H17N3O2 — CID 113224878

IUPAC2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
SMILESCC(C)CCN(C)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H17N3O2/c1-10(2)6-7-15(3)13-5-4-12(16(17)18)8-11(13)9-14/h4-5,8,10H,6-7H2,1-3H3
InChIKeyVWWVLMDCOZUJAJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.95
Rot. Bonds5

About 2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile

2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile (PubChem CID 113224878) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
PubChem CID113224878
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
SMILESCC(C)CCN(C)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H17N3O2/c1-10(2)6-7-15(3)13-5-4-12(16(17)18)8-11(13)9-14/h4-5,8,10H,6-7H2,1-3H3
InChIKeyVWWVLMDCOZUJAJ-UHFFFAOYSA-N
XLogP2.95
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide
CID 87021168
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
2-[methyl(2-phenoxyethyl)amino]-5-nitrobenzonitrile
CID 9113148
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
CID 82948697
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
CID 9185653
2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 133385731
2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
CID 66183972
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151
2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile
CID 40677282
5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
CID 115658291

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile (CID 113224878) is 2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile is CC(C)CCN(C)c1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile?
The InChIKey is VWWVLMDCOZUJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(2)6-7-15(3)13-5-4-12(16(17)18)8-11(13)9-14/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile?
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile has a molecular weight of 247.30 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 113224878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).