5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile

C23H26Cl2N2 — CID 21181544

IUPAC5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile
SMILESCC(CCC(C#N)(c1c(Cl)cccc1Cl)C1CC1)N(C)Cc1ccccc1
InChIInChI=1S/C23H26Cl2N2/c1-17(27(2)15-18-7-4-3-5-8-18)13-14-23(16-26,19-11-12-19)22-20(24)9-6-10-21(22)25/h3-10,17,19H,11-15H2,1-2H3
InChIKeyLJEZVQLBYCSKAT-UHFFFAOYSA-N
MW401.38 g/mol
LogP6.47
Rot. Bonds8

About 5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile

5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile (PubChem CID 21181544) has the molecular formula C23H26Cl2N2 and a molecular weight of 401.38 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile
PubChem CID21181544
Molecular FormulaC23H26Cl2N2
Molecular Weight401.38 g/mol
Exact Mass400.15
IUPAC Name5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile
SMILESCC(CCC(C#N)(c1c(Cl)cccc1Cl)C1CC1)N(C)Cc1ccccc1
InChIInChI=1S/C23H26Cl2N2/c1-17(27(2)15-18-7-4-3-5-8-18)13-14-23(16-26,19-11-12-19)22-20(24)9-6-10-21(22)25/h3-10,17,19H,11-15H2,1-2H3
InChIKeyLJEZVQLBYCSKAT-UHFFFAOYSA-N
XLogP6.47
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile (CID 21181544) is 5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile is CC(CCC(C#N)(c1c(Cl)cccc1Cl)C1CC1)N(C)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile?
The InChIKey is LJEZVQLBYCSKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2/c1-17(27(2)15-18-7-4-3-5-8-18)13-14-23(16-26,19-11-12-19)22-20(24)9-6-10-21(22)25/h3-10,17,19H,11-15H2,1-2H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile?
5-[benzyl(methyl)amino]-2-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile has a molecular weight of 401.38 g/mol, XLogP of 6.47, 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-cyclopropyl-2-(2,6-dichlorophenyl)hexanenitrile is sourced from PubChem (CID 21181544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).