3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile

C23H30N2O — CID 142033881

IUPAC3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile
SMILESCC(C)CNCCC(C)Cc1ccc(OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C23H30N2O/c1-18(2)16-25-12-11-19(3)13-20-7-9-23(10-8-20)26-17-22-6-4-5-21(14-22)15-24/h4-10,14,18-19,25H,11-13,16-17H2,1-3H3
InChIKeyYCPSPEYKUCEZDB-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.95
Rot. Bonds10

About 3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile

3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile (PubChem CID 142033881) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile
PubChem CID142033881
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile
SMILESCC(C)CNCCC(C)Cc1ccc(OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C23H30N2O/c1-18(2)16-25-12-11-19(3)13-20-7-9-23(10-8-20)26-17-22-6-4-5-21(14-22)15-24/h4-10,14,18-19,25H,11-13,16-17H2,1-3H3
InChIKeyYCPSPEYKUCEZDB-UHFFFAOYSA-N
XLogP4.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile (CID 142033881) is 3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile is CC(C)CNCCC(C)Cc1ccc(OCc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile?
The InChIKey is YCPSPEYKUCEZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-18(2)16-25-12-11-19(3)13-20-7-9-23(10-8-20)26-17-22-6-4-5-21(14-22)15-24/h4-10,14,18-19,25H,11-13,16-17H2,1-3H3.
What are the key properties of 3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile?
3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile has a molecular weight of 350.51 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-methyl-4-(2-methylpropylamino)butyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 142033881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).