5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile

C19H29NO2 — CID 14245140

IUPAC5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile
SMILESCCOC(CCC(C#N)(c1ccccc1C)C(C)C)OCC
InChIInChI=1S/C19H29NO2/c1-6-21-18(22-7-2)12-13-19(14-20,15(3)4)17-11-9-8-10-16(17)5/h8-11,15,18H,6-7,12-13H2,1-5H3
InChIKeyXVMWRCOLMDTBSC-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.59
Rot. Bonds9

About 5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile

5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile (PubChem CID 14245140) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile
PubChem CID14245140
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile
SMILESCCOC(CCC(C#N)(c1ccccc1C)C(C)C)OCC
InChIInChI=1S/C19H29NO2/c1-6-21-18(22-7-2)12-13-19(14-20,15(3)4)17-11-9-8-10-16(17)5/h8-11,15,18H,6-7,12-13H2,1-5H3
InChIKeyXVMWRCOLMDTBSC-UHFFFAOYSA-N
XLogP4.59
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenyl)-2-propan-2-ylpentanenitrile
CID 57318140
(2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile
CID 92763456
5-(2-hydroxyethylamino)-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
CID 45052865
5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
CID 51057105
5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile
CID 21181834
(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile
CID 10800518
5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181633
5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile
CID 22393823
5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873
(2R)-5-bromo-2-phenyl-2-propan-2-ylpentanenitrile
CID 129363501
5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile
CID 70242256
2-(3,3-diethoxypropoxy)-1,3-dimethylbenzene
CID 63628446

Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile (CID 14245140) is 5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile is CCOC(CCC(C#N)(c1ccccc1C)C(C)C)OCC.
What is the InChIKey of 5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile?
The InChIKey is XVMWRCOLMDTBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-6-21-18(22-7-2)12-13-19(14-20,15(3)4)17-11-9-8-10-16(17)5/h8-11,15,18H,6-7,12-13H2,1-5H3.
What are the key properties of 5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile?
5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 303.45 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxy-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 14245140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).