2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile

C25H30Cl2N2 — CID 21181146

IUPAC2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
SMILESCCN(CCc1ccccc1)C(C)CCC(C#N)(c1ccc(Cl)c(Cl)c1)C1CC1
InChIInChI=1S/C25H30Cl2N2/c1-3-29(16-14-20-7-5-4-6-8-20)19(2)13-15-25(18-28,21-9-10-21)22-11-12-23(26)24(27)17-22/h4-8,11-12,17,19,21H,3,9-10,13-16H2,1-2H3
InChIKeyBENORTRFBANIML-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.90
Rot. Bonds10

About 2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile

2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile (PubChem CID 21181146) has the molecular formula C25H30Cl2N2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
PubChem CID21181146
Molecular FormulaC25H30Cl2N2
Molecular Weight429.44 g/mol
Exact Mass428.18
IUPAC Name2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
SMILESCCN(CCc1ccccc1)C(C)CCC(C#N)(c1ccc(Cl)c(Cl)c1)C1CC1
InChIInChI=1S/C25H30Cl2N2/c1-3-29(16-14-20-7-5-4-6-8-20)19(2)13-15-25(18-28,21-9-10-21)22-11-12-23(26)24(27)17-22/h4-8,11-12,17,19,21H,3,9-10,13-16H2,1-2H3
InChIKeyBENORTRFBANIML-UHFFFAOYSA-N
XLogP6.90
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181673
2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile
CID 21181571
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181813
2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
CID 21181710
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
CID 21181836
2-(4-bromophenyl)-2-cyclopropyl-5-(dibenzylamino)hexanenitrile
CID 21181861
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
CID 21181150
2-(4-chlorophenyl)-2-cyclopropyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181334
2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181810
2-(4-bromophenyl)-2-cyclobutyl-5-(dibenzylamino)hexanenitrile
CID 21181044
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181718

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile?
The IUPAC name of 2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile (CID 21181146) is 2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile is CCN(CCc1ccccc1)C(C)CCC(C#N)(c1ccc(Cl)c(Cl)c1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile?
The InChIKey is BENORTRFBANIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2/c1-3-29(16-14-20-7-5-4-6-8-20)19(2)13-15-25(18-28,21-9-10-21)22-11-12-23(26)24(27)17-22/h4-8,11-12,17,19,21H,3,9-10,13-16H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile?
2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile has a molecular weight of 429.44 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile is sourced from PubChem (CID 21181146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).