2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile

C18H28N2O — CID 65246755

IUPAC2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile
SMILESCCCNC(CC)c1ccc(OCCC(C)(C)C#N)cc1
InChIInChI=1S/C18H28N2O/c1-5-12-20-17(6-2)15-7-9-16(10-8-15)21-13-11-18(3,4)14-19/h7-10,17,20H,5-6,11-13H2,1-4H3
InChIKeyWPOKFQIQHLBKIV-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.46
Rot. Bonds9

About 2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile

2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile (PubChem CID 65246755) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile
PubChem CID65246755
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile
SMILESCCCNC(CC)c1ccc(OCCC(C)(C)C#N)cc1
InChIInChI=1S/C18H28N2O/c1-5-12-20-17(6-2)15-7-9-16(10-8-15)21-13-11-18(3,4)14-19/h7-10,17,20H,5-6,11-13H2,1-4H3
InChIKeyWPOKFQIQHLBKIV-UHFFFAOYSA-N
XLogP4.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-pentoxyphenyl)-N-propylpropan-1-amine
CID 43280171
4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246951
4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253612
2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 65250110
1-(4-hept-6-enoxyphenyl)-N-propylpropan-1-amine
CID 107006087
1-[4-(2-methylsulfonylethoxy)phenyl]-N-propylpropan-1-amine
CID 60915678
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549
1-(4-propoxyphenyl)-N-propylbutan-1-amine
CID 55120619
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
N-propyl-1-[4-(2-thiophen-2-ylethoxy)phenyl]propan-1-amine
CID 63774718
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
1-(4-ethoxyphenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 115849837

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile (CID 65246755) is 2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile is CCCNC(CC)c1ccc(OCCC(C)(C)C#N)cc1.
What is the InChIKey of 2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile?
The InChIKey is WPOKFQIQHLBKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-5-12-20-17(6-2)15-7-9-16(10-8-15)21-13-11-18(3,4)14-19/h7-10,17,20H,5-6,11-13H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile?
2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile has a molecular weight of 288.44 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile is sourced from PubChem (CID 65246755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).