3-[(3-butoxypropylamino)methyl]benzonitrile

C15H22N2O — CID 83303573

IUPAC3-[(3-butoxypropylamino)methyl]benzonitrile
SMILESCCCCOCCCNCc1cccc(C#N)c1
InChIInChI=1S/C15H22N2O/c1-2-3-9-18-10-5-8-17-13-15-7-4-6-14(11-15)12-16/h4,6-7,11,17H,2-3,5,8-10,13H2,1H3
InChIKeyKRBHWOZJAGVSLI-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.85
Rot. Bonds9

About 3-[(3-butoxypropylamino)methyl]benzonitrile

3-[(3-butoxypropylamino)methyl]benzonitrile (PubChem CID 83303573) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-[(3-butoxypropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-butoxypropylamino)methyl]benzonitrile
PubChem CID83303573
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-[(3-butoxypropylamino)methyl]benzonitrile
SMILESCCCCOCCCNCc1cccc(C#N)c1
InChIInChI=1S/C15H22N2O/c1-2-3-9-18-10-5-8-17-13-15-7-4-6-14(11-15)12-16/h4,6-7,11,17H,2-3,5,8-10,13H2,1H3
InChIKeyKRBHWOZJAGVSLI-UHFFFAOYSA-N
XLogP2.85
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
CID 103992538
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[[3-(4-methylphenoxy)propylamino]methyl]benzonitrile
CID 119107049
1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111238670
1-[2-(2-butoxyethoxy)ethyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111693499
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 113224473
3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914
3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
CID 115491484
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butoxypropylamino)methyl]benzonitrile?
The IUPAC name of 3-[(3-butoxypropylamino)methyl]benzonitrile (CID 83303573) is 3-[(3-butoxypropylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-butoxypropylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(3-butoxypropylamino)methyl]benzonitrile is CCCCOCCCNCc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-butoxypropylamino)methyl]benzonitrile?
The InChIKey is KRBHWOZJAGVSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-3-9-18-10-5-8-17-13-15-7-4-6-14(11-15)12-16/h4,6-7,11,17H,2-3,5,8-10,13H2,1H3.
What are the key properties of 3-[(3-butoxypropylamino)methyl]benzonitrile?
3-[(3-butoxypropylamino)methyl]benzonitrile has a molecular weight of 246.35 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butoxypropylamino)methyl]benzonitrile is sourced from PubChem (CID 83303573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).