2,2-diethyl-5-phenoxypentanenitrile

C15H21NO — CID 82138632

IUPAC2,2-diethyl-5-phenoxypentanenitrile
SMILESCCC(C#N)(CC)CCCOc1ccccc1
InChIInChI=1S/C15H21NO/c1-3-15(4-2,13-16)11-8-12-17-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3
InChIKeyJQPBPYSRFIEGPN-UHFFFAOYSA-N
MW231.34 g/mol
LogP4.18
Rot. Bonds7

About 2,2-diethyl-5-phenoxypentanenitrile

2,2-diethyl-5-phenoxypentanenitrile (PubChem CID 82138632) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2,2-diethyl-5-phenoxypentanenitrile.

Molecular Properties

Compound Name2,2-diethyl-5-phenoxypentanenitrile
PubChem CID82138632
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2,2-diethyl-5-phenoxypentanenitrile
SMILESCCC(C#N)(CC)CCCOc1ccccc1
InChIInChI=1S/C15H21NO/c1-3-15(4-2,13-16)11-8-12-17-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3
InChIKeyJQPBPYSRFIEGPN-UHFFFAOYSA-N
XLogP4.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-diethyl-6-(2-methylphenoxy)hexanenitrile
CID 82138641
2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile
CID 106804585
2,2-diethyl-4-phenylbutanenitrile
CID 82138721
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
2-ethyl-2-methyl-5-phenoxypentan-1-ol
CID 66059804
dodecoxybenzene;ethene;hydrate
CID 174804981
4,4-dimethylpentoxybenzene;fluoromethane
CID 158387745
2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile
CID 106710375
2-methyl-5-(4-methylphenoxy)-2-phenylpentanenitrile
CID 82137390
3-methyl-1-phenoxypentan-3-ol
CID 139819683
4,4-bis(bromomethyl)heptoxybenzene
CID 79456499
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-5-phenoxypentanenitrile?
The IUPAC name of 2,2-diethyl-5-phenoxypentanenitrile (CID 82138632) is 2,2-diethyl-5-phenoxypentanenitrile.
What is the SMILES notation for 2,2-diethyl-5-phenoxypentanenitrile?
The canonical SMILES for 2,2-diethyl-5-phenoxypentanenitrile is CCC(C#N)(CC)CCCOc1ccccc1.
What is the InChIKey of 2,2-diethyl-5-phenoxypentanenitrile?
The InChIKey is JQPBPYSRFIEGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-15(4-2,13-16)11-8-12-17-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3.
What are the key properties of 2,2-diethyl-5-phenoxypentanenitrile?
2,2-diethyl-5-phenoxypentanenitrile has a molecular weight of 231.34 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-5-phenoxypentanenitrile is sourced from PubChem (CID 82138632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).