2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile

C28H37ClN2 — CID 21181673

IUPAC2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
SMILESCCN(CCc1ccccc1)C(C)CCC(C#N)(c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C28H37ClN2/c1-3-31(21-19-24-10-6-4-7-11-24)23(2)18-20-28(22-30,25-12-8-5-9-13-25)26-14-16-27(29)17-15-26/h4,6-7,10-11,14-17,23,25H,3,5,8-9,12-13,18-21H2,1-2H3
InChIKeyRQEADUFOQGMNKK-UHFFFAOYSA-N
MW437.07 g/mol
LogP7.41
Rot. Bonds10

About 2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile

2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile (PubChem CID 21181673) has the molecular formula C28H37ClN2 and a molecular weight of 437.07 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
PubChem CID21181673
Molecular FormulaC28H37ClN2
Molecular Weight437.07 g/mol
Exact Mass436.26
IUPAC Name2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
SMILESCCN(CCc1ccccc1)C(C)CCC(C#N)(c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C28H37ClN2/c1-3-31(21-19-24-10-6-4-7-11-24)23(2)18-20-28(22-30,25-12-8-5-9-13-25)26-14-16-27(29)17-15-26/h4,6-7,10-11,14-17,23,25H,3,5,8-9,12-13,18-21H2,1-2H3
InChIKeyRQEADUFOQGMNKK-UHFFFAOYSA-N
XLogP7.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.07
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181146
2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
CID 21181710
2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181813
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
CID 21181150
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181718
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
CID 21181836
2-(4-chlorophenyl)-2-cyclopropyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181334
2-cyclohexyl-2-(4-fluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]pentanenitrile
CID 154428250
2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile
CID 21181571
2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181810
2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile
CID 21181044

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile (CID 21181673) is 2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile is CCN(CCc1ccccc1)C(C)CCC(C#N)(c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile?
The InChIKey is RQEADUFOQGMNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2/c1-3-31(21-19-24-10-6-4-7-11-24)23(2)18-20-28(22-30,25-12-8-5-9-13-25)26-14-16-27(29)17-15-26/h4,6-7,10-11,14-17,23,25H,3,5,8-9,12-13,18-21H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile?
2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile has a molecular weight of 437.07 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile is sourced from PubChem (CID 21181673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).