5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile

C16H23ClN2O — CID 65256565

IUPAC5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCCNCc1cc(Cl)ccc1OCCCC(C)(C)C#N
InChIInChI=1S/C16H23ClN2O/c1-4-19-11-13-10-14(17)6-7-15(13)20-9-5-8-16(2,3)12-18/h6-7,10,19H,4-5,8-9,11H2,1-3H3
InChIKeySIGZAMXKEGUZKP-UHFFFAOYSA-N
MW294.83 g/mol
LogP4.16
Rot. Bonds8

About 5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile

5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile (PubChem CID 65256565) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
PubChem CID65256565
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCCNCc1cc(Cl)ccc1OCCCC(C)(C)C#N
InChIInChI=1S/C16H23ClN2O/c1-4-19-11-13-10-14(17)6-7-15(13)20-9-5-8-16(2,3)12-18/h6-7,10,19H,4-5,8-9,11H2,1-3H3
InChIKeySIGZAMXKEGUZKP-UHFFFAOYSA-N
XLogP4.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 54.16
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

5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255404
6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106708824
6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708767
N-[[5-chloro-2-(3-ethoxypropoxy)phenyl]methyl]ethanamine
CID 65175905
5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255825
5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
CID 65255690
4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
CID 80708576
2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N,N-diethylethanamine
CID 39291785
4-[4-chloro-2-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79360985
5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide
CID 82914643
1-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol
CID 114491618
2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide
CID 60882577

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile (CID 65256565) is 5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile is CCNCc1cc(Cl)ccc1OCCCC(C)(C)C#N.
What is the InChIKey of 5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is SIGZAMXKEGUZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-4-19-11-13-10-14(17)6-7-15(13)20-9-5-8-16(2,3)12-18/h6-7,10,19H,4-5,8-9,11H2,1-3H3.
What are the key properties of 5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile?
5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 294.83 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65256565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).