5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile

C26H33ClN2 — CID 21181374

IUPAC5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile
SMILESCC(CCC(C#N)(c1ccccc1Cl)C1CCCCC1)N(C)Cc1ccccc1
InChIInChI=1S/C26H33ClN2/c1-21(29(2)19-22-11-5-3-6-12-22)17-18-26(20-28,23-13-7-4-8-14-23)24-15-9-10-16-25(24)27/h3,5-6,9-12,15-16,21,23H,4,7-8,13-14,17-19H2,1-2H3
InChIKeyPJVCIOPRXVNUSR-UHFFFAOYSA-N
MW409.02 g/mol
LogP6.98
Rot. Bonds8

About 5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile

5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile (PubChem CID 21181374) has the molecular formula C26H33ClN2 and a molecular weight of 409.02 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile
PubChem CID21181374
Molecular FormulaC26H33ClN2
Molecular Weight409.02 g/mol
Exact Mass408.23
IUPAC Name5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile
SMILESCC(CCC(C#N)(c1ccccc1Cl)C1CCCCC1)N(C)Cc1ccccc1
InChIInChI=1S/C26H33ClN2/c1-21(29(2)19-22-11-5-3-6-12-22)17-18-26(20-28,23-13-7-4-8-14-23)24-15-9-10-16-25(24)27/h3,5-6,9-12,15-16,21,23H,4,7-8,13-14,17-19H2,1-2H3
InChIKeyPJVCIOPRXVNUSR-UHFFFAOYSA-N
XLogP6.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.02
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile
CID 21181544
5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
CID 21181361
5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile
CID 21181805
5-[benzyl(propyl)amino]-2-(2-chlorophenyl)-2-cyclopropylpentanenitrile
CID 21181279
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexylheptanenitrile
CID 21181114
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile
CID 21181340
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181718
5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile
CID 154428300
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502
2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181673
2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile
CID 21181044
5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile
CID 21181512

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile (CID 21181374) is 5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile is CC(CCC(C#N)(c1ccccc1Cl)C1CCCCC1)N(C)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile?
The InChIKey is PJVCIOPRXVNUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2/c1-21(29(2)19-22-11-5-3-6-12-22)17-18-26(20-28,23-13-7-4-8-14-23)24-15-9-10-16-25(24)27/h3,5-6,9-12,15-16,21,23H,4,7-8,13-14,17-19H2,1-2H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile?
5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile has a molecular weight of 409.02 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile is sourced from PubChem (CID 21181374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).