2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile

C17H26N2O — CID 65256293

IUPAC2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile
SMILESCCCNCc1ccc(OCCCC(C)(C)C#N)cc1
InChIInChI=1S/C17H26N2O/c1-4-11-19-13-15-6-8-16(9-7-15)20-12-5-10-17(2,3)14-18/h6-9,19H,4-5,10-13H2,1-3H3
InChIKeyMBUQHMVAFMPSSU-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.89
Rot. Bonds9

About 2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile

2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile (PubChem CID 65256293) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile
PubChem CID65256293
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile
SMILESCCCNCc1ccc(OCCCC(C)(C)C#N)cc1
InChIInChI=1S/C17H26N2O/c1-4-11-19-13-15-6-8-16(9-7-15)20-12-5-10-17(2,3)14-18/h6-9,19H,4-5,10-13H2,1-3H3
InChIKeyMBUQHMVAFMPSSU-UHFFFAOYSA-N
XLogP3.89
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.89
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-4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 65250110
2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814
4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 60878188
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549
2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
5-[(4-hydroxyphenyl)methylamino]-2,2-dimethylpentanenitrile
CID 114331783
5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115953409
5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115495729
6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710432
N-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491421
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile (CID 65256293) is 2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile is CCCNCc1ccc(OCCCC(C)(C)C#N)cc1.
What is the InChIKey of 2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile?
The InChIKey is MBUQHMVAFMPSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-11-19-13-15-6-8-16(9-7-15)20-12-5-10-17(2,3)14-18/h6-9,19H,4-5,10-13H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile?
2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile has a molecular weight of 274.41 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile is sourced from PubChem (CID 65256293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).