2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile

C27H44N2 — CID 23043137

IUPAC2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN(C)CCC1CCCCC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H44N2/c1-22(2)27(21-28,25-15-13-24(14-16-25)26(3,4)5)18-10-19-29(6)20-17-23-11-8-7-9-12-23/h13-16,22-23H,7-12,17-20H2,1-6H3
InChIKeyDHPMOHHMTALXGS-UHFFFAOYSA-N
MW396.66 g/mol
LogP7.08
Rot. Bonds9

About 2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile

2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile (PubChem CID 23043137) has the molecular formula C27H44N2 and a molecular weight of 396.66 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile
PubChem CID23043137
Molecular FormulaC27H44N2
Molecular Weight396.66 g/mol
Exact Mass396.35
IUPAC Name2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN(C)CCC1CCCCC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H44N2/c1-22(2)27(21-28,25-15-13-24(14-16-25)26(3,4)5)18-10-19-29(6)20-17-23-11-8-7-9-12-23/h13-16,22-23H,7-12,17-20H2,1-6H3
InChIKeyDHPMOHHMTALXGS-UHFFFAOYSA-N
XLogP7.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile (CID 23043137) is 2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile is CC(C)C(C#N)(CCCN(C)CCC1CCCCC1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile?
The InChIKey is DHPMOHHMTALXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2/c1-22(2)27(21-28,25-15-13-24(14-16-25)26(3,4)5)18-10-19-29(6)20-17-23-11-8-7-9-12-23/h13-16,22-23H,7-12,17-20H2,1-6H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile?
2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile has a molecular weight of 396.66 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 23043137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).