3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile

C20H24N2O — CID 87013174

IUPAC3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile
SMILESCN(CCCOCCc1ccccc1)Cc1cccc(C#N)c1
InChIInChI=1S/C20H24N2O/c1-22(17-20-10-5-9-19(15-20)16-21)12-6-13-23-14-11-18-7-3-2-4-8-18/h2-5,7-10,15H,6,11-14,17H2,1H3
InChIKeyUEBMUPJRPHRBPG-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.64
Rot. Bonds9

About 3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile

3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile (PubChem CID 87013174) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile
PubChem CID87013174
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile
SMILESCN(CCCOCCc1ccccc1)Cc1cccc(C#N)c1
InChIInChI=1S/C20H24N2O/c1-22(17-20-10-5-9-19(15-20)16-21)12-6-13-23-14-11-18-7-3-2-4-8-18/h2-5,7-10,15H,6,11-14,17H2,1H3
InChIKeyUEBMUPJRPHRBPG-UHFFFAOYSA-N
XLogP3.64
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.64
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

3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile
CID 103409783
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[[3-[benzyl(methyl)amino]propylamino]methyl]benzonitrile
CID 43824534
3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile
CID 62971110
3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile
CID 95301960
3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile
CID 47055051
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine
CID 70694658
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile (CID 87013174) is 3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile is CN(CCCOCCc1ccccc1)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile?
The InChIKey is UEBMUPJRPHRBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-22(17-20-10-5-9-19(15-20)16-21)12-6-13-23-14-11-18-7-3-2-4-8-18/h2-5,7-10,15H,6,11-14,17H2,1H3.
What are the key properties of 3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile?
3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile has a molecular weight of 308.43 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile is sourced from PubChem (CID 87013174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).