3-[(4,4-dimethylpentylamino)methyl]benzonitrile

C15H22N2 — CID 113240115

IUPAC3-[(4,4-dimethylpentylamino)methyl]benzonitrile
SMILESCC(C)(C)CCCNCc1cccc(C#N)c1
InChIInChI=1S/C15H22N2/c1-15(2,3)8-5-9-17-12-14-7-4-6-13(10-14)11-16/h4,6-7,10,17H,5,8-9,12H2,1-3H3
InChIKeyQPXIGIYGLFZWQD-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.47
Rot. Bonds5

About 3-[(4,4-dimethylpentylamino)methyl]benzonitrile

3-[(4,4-dimethylpentylamino)methyl]benzonitrile (PubChem CID 113240115) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-[(4,4-dimethylpentylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4,4-dimethylpentylamino)methyl]benzonitrile
PubChem CID113240115
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-[(4,4-dimethylpentylamino)methyl]benzonitrile
SMILESCC(C)(C)CCCNCc1cccc(C#N)c1
InChIInChI=1S/C15H22N2/c1-15(2,3)8-5-9-17-12-14-7-4-6-13(10-14)11-16/h4,6-7,10,17H,5,8-9,12H2,1-3H3
InChIKeyQPXIGIYGLFZWQD-UHFFFAOYSA-N
XLogP3.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
CID 115491484
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[(3-butoxypropylamino)methyl]benzonitrile
CID 83303573
3-[[3-(4-methylphenoxy)propylamino]methyl]benzonitrile
CID 119107049
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
3-[[3-[benzyl(methyl)amino]propylamino]methyl]benzonitrile
CID 43824534
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile
CID 95770853
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
CID 103992538

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethylpentylamino)methyl]benzonitrile?
The IUPAC name of 3-[(4,4-dimethylpentylamino)methyl]benzonitrile (CID 113240115) is 3-[(4,4-dimethylpentylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4,4-dimethylpentylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(4,4-dimethylpentylamino)methyl]benzonitrile is CC(C)(C)CCCNCc1cccc(C#N)c1.
What is the InChIKey of 3-[(4,4-dimethylpentylamino)methyl]benzonitrile?
The InChIKey is QPXIGIYGLFZWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-15(2,3)8-5-9-17-12-14-7-4-6-13(10-14)11-16/h4,6-7,10,17H,5,8-9,12H2,1-3H3.
What are the key properties of 3-[(4,4-dimethylpentylamino)methyl]benzonitrile?
3-[(4,4-dimethylpentylamino)methyl]benzonitrile has a molecular weight of 230.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethylpentylamino)methyl]benzonitrile is sourced from PubChem (CID 113240115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).