2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile

C16H24N2O — CID 65250110

IUPAC2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile
SMILESCCCNCc1ccc(OCCC(C)(C)C#N)cc1
InChIInChI=1S/C16H24N2O/c1-4-10-18-12-14-5-7-15(8-6-14)19-11-9-16(2,3)13-17/h5-8,18H,4,9-12H2,1-3H3
InChIKeyKCVUOJAAWFLOIL-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.50
Rot. Bonds8

About 2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile

2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile (PubChem CID 65250110) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile
PubChem CID65250110
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile
SMILESCCCNCc1ccc(OCCC(C)(C)C#N)cc1
InChIInChI=1S/C16H24N2O/c1-4-10-18-12-14-5-7-15(8-6-14)19-11-9-16(2,3)13-17/h5-8,18H,4,9-12H2,1-3H3
InChIKeyKCVUOJAAWFLOIL-UHFFFAOYSA-N
XLogP3.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.50
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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Related Compounds

2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile
CID 65256293
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 60878188
4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
4-[4-(chloromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253304
2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile
CID 65246755
2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814
4-[4-(2-aminoethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65251071
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile (CID 65250110) is 2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile is CCCNCc1ccc(OCCC(C)(C)C#N)cc1.
What is the InChIKey of 2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile?
The InChIKey is KCVUOJAAWFLOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-4-10-18-12-14-5-7-15(8-6-14)19-11-9-16(2,3)13-17/h5-8,18H,4,9-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile?
2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.50, 8 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-(propylaminomethyl)phenoxy]butanenitrile is sourced from PubChem (CID 65250110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).