4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile

C15H22N2O — CID 65246951

IUPAC4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile
SMILESCC[C@@H](N)c1ccc(OCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2O/c1-4-14(17)12-5-7-13(8-6-12)18-10-9-15(2,3)11-16/h5-8,14H,4,9-10,17H2,1-3H3/t14-/m1/s1
InChIKeyVTWVKXROVNATFH-CQSZACIVSA-N
MW246.35 g/mol
LogP3.42
Rot. Bonds6

About 4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile

4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65246951) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile
PubChem CID65246951
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile
SMILESCC[C@@H](N)c1ccc(OCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2O/c1-4-14(17)12-5-7-13(8-6-12)18-10-9-15(2,3)11-16/h5-8,14H,4,9-10,17H2,1-3H3/t14-/m1/s1
InChIKeyVTWVKXROVNATFH-CQSZACIVSA-N
XLogP3.42
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253612
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 65256682
5-[4-(1-aminopropyl)phenoxy]pentanenitrile
CID 54966257
2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile
CID 65246755
(1S)-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-amine
CID 113355509
(1R)-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-amine
CID 103939568
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549
4-[4-(2-aminoethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65251071

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile (CID 65246951) is 4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile is CC[C@@H](N)c1ccc(OCCC(C)(C)C#N)cc1.
What is the InChIKey of 4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is VTWVKXROVNATFH-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22N2O/c1-4-14(17)12-5-7-13(8-6-12)18-10-9-15(2,3)11-16/h5-8,14H,4,9-10,17H2,1-3H3/t14-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile?
4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65246951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).