2-[3-[benzyl(methyl)amino]propoxy]benzonitrile

C18H20N2O — CID 43288640

IUPAC2-[3-[benzyl(methyl)amino]propoxy]benzonitrile
SMILESCN(CCCOc1ccccc1C#N)Cc1ccccc1
InChIInChI=1S/C18H20N2O/c1-20(15-16-8-3-2-4-9-16)12-7-13-21-18-11-6-5-10-17(18)14-19/h2-6,8-11H,7,12-13,15H2,1H3
InChIKeyDTLYMEIRTNRTMF-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.46
Rot. Bonds7

About 2-[3-[benzyl(methyl)amino]propoxy]benzonitrile

2-[3-[benzyl(methyl)amino]propoxy]benzonitrile (PubChem CID 43288640) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]propoxy]benzonitrile
PubChem CID43288640
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[3-[benzyl(methyl)amino]propoxy]benzonitrile
SMILESCN(CCCOc1ccccc1C#N)Cc1ccccc1
InChIInChI=1S/C18H20N2O/c1-20(15-16-8-3-2-4-9-16)12-7-13-21-18-11-6-5-10-17(18)14-19/h2-6,8-11H,7,12-13,15H2,1H3
InChIKeyDTLYMEIRTNRTMF-UHFFFAOYSA-N
XLogP3.46
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzonitrile
CID 63695573
2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile
CID 79381147
2-[2-[3-hydroxypropyl(methyl)amino]ethoxy]benzonitrile
CID 113233526
N-benzyl-N-methyl-3-naphthalen-1-yloxypropan-1-amine
CID 2182565
2-[2-[ethyl(methyl)amino]ethoxy]benzonitrile
CID 43288930
2-(2-amino-2-methylpropyl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile
CID 67668247
2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile
CID 43288957
2-[2-[benzyl(2-hydroxyethyl)amino]ethoxy]benzonitrile
CID 110910679
2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile
CID 18933645
2-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxy]benzonitrile
CID 43564981
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943
2-[2-[methyl(2-methylpropyl)amino]ethoxy]benzonitrile
CID 43289050

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]propoxy]benzonitrile?
The IUPAC name of 2-[3-[benzyl(methyl)amino]propoxy]benzonitrile (CID 43288640) is 2-[3-[benzyl(methyl)amino]propoxy]benzonitrile.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]propoxy]benzonitrile?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]propoxy]benzonitrile is CN(CCCOc1ccccc1C#N)Cc1ccccc1.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]propoxy]benzonitrile?
The InChIKey is DTLYMEIRTNRTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-20(15-16-8-3-2-4-9-16)12-7-13-21-18-11-6-5-10-17(18)14-19/h2-6,8-11H,7,12-13,15H2,1H3.
What are the key properties of 2-[3-[benzyl(methyl)amino]propoxy]benzonitrile?
2-[3-[benzyl(methyl)amino]propoxy]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]propoxy]benzonitrile is sourced from PubChem (CID 43288640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).