4-[methyl(pentyl)amino]benzonitrile

C13H18N2 — CID 43295094

IUPAC4-[methyl(pentyl)amino]benzonitrile
SMILESCCCCCN(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2/c1-3-4-5-10-15(2)13-8-6-12(11-14)7-9-13/h6-9H,3-5,10H2,1-2H3
InChIKeyFXEHSVCVZMYCDQ-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.18
Rot. Bonds5

About 4-[methyl(pentyl)amino]benzonitrile

4-[methyl(pentyl)amino]benzonitrile (PubChem CID 43295094) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 4-[methyl(pentyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl(pentyl)amino]benzonitrile
PubChem CID43295094
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name4-[methyl(pentyl)amino]benzonitrile
SMILESCCCCCN(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2/c1-3-4-5-10-15(2)13-8-6-12(11-14)7-9-13/h6-9H,3-5,10H2,1-2H3
InChIKeyFXEHSVCVZMYCDQ-UHFFFAOYSA-N
XLogP3.18
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
1-N,4-N-dibutyl-1-N,4-N-dimethylbenzene-1,4-diamine
CID 18699513
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
4-N-methyl-4-N-pentylbenzene-1,4-diamine
CID 28894857
N-heptyl-N-methylaniline
CID 54015540
N-dodecyl-N-methylaniline;hydrochloride
CID 23333551
4-[methyl(pentyl)amino]benzaldehyde
CID 43295080
N-(4-cyanophenyl)-N-methyldecanamide
CID 65449344
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile
CID 63666709
N-butyl-4-fluoro-N-methylaniline
CID 70573878
N-butyl-N,4-dimethylaniline;ethane
CID 176937760

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(pentyl)amino]benzonitrile?
The IUPAC name of 4-[methyl(pentyl)amino]benzonitrile (CID 43295094) is 4-[methyl(pentyl)amino]benzonitrile.
What is the SMILES notation for 4-[methyl(pentyl)amino]benzonitrile?
The canonical SMILES for 4-[methyl(pentyl)amino]benzonitrile is CCCCCN(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[methyl(pentyl)amino]benzonitrile?
The InChIKey is FXEHSVCVZMYCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-3-4-5-10-15(2)13-8-6-12(11-14)7-9-13/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 4-[methyl(pentyl)amino]benzonitrile?
4-[methyl(pentyl)amino]benzonitrile has a molecular weight of 202.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(pentyl)amino]benzonitrile is sourced from PubChem (CID 43295094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).