5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile

C23H26Br2N2 — CID 21181796

IUPAC5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile
SMILESCN(CCCC(C#N)(c1c(Br)cccc1Br)C1CCC1)Cc1ccccc1
InChIInChI=1S/C23H26Br2N2/c1-27(16-18-8-3-2-4-9-18)15-7-14-23(17-26,19-10-5-11-19)22-20(24)12-6-13-21(22)25/h2-4,6,8-9,12-13,19H,5,7,10-11,14-16H2,1H3
InChIKeyYRDWZMJLVLEHHZ-UHFFFAOYSA-N
MW490.28 g/mol
LogP6.69
Rot. Bonds8

About 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile

5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile (PubChem CID 21181796) has the molecular formula C23H26Br2N2 and a molecular weight of 490.28 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile
PubChem CID21181796
Molecular FormulaC23H26Br2N2
Molecular Weight490.28 g/mol
Exact Mass488.05
IUPAC Name5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile
SMILESCN(CCCC(C#N)(c1c(Br)cccc1Br)C1CCC1)Cc1ccccc1
InChIInChI=1S/C23H26Br2N2/c1-27(16-18-8-3-2-4-9-18)15-7-14-23(17-26,19-10-5-11-19)22-20(24)12-6-13-21(22)25/h2-4,6,8-9,12-13,19H,5,7,10-11,14-16H2,1H3
InChIKeyYRDWZMJLVLEHHZ-UHFFFAOYSA-N
XLogP6.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.28
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopentylpentanenitrile
CID 21181444
5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile
CID 21181447
5-[benzyl(methyl)amino]-2-cyclohexyl-2-(3,4-dibromophenyl)pentanenitrile
CID 21181037
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
CID 21181394
2-cyclopentyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile
CID 23582575
2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
CID 21180988
2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile
CID 21181745
5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 154428269
5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dichlorophenyl)heptanenitrile
CID 21181805
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181655
2-cyclopropyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]pentanenitrile
CID 21181308
2-cyclopropyl-5-[methyl(2-phenylethyl)amino]-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 21181405

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile (CID 21181796) is 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile is CN(CCCC(C#N)(c1c(Br)cccc1Br)C1CCC1)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile?
The InChIKey is YRDWZMJLVLEHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Br2N2/c1-27(16-18-8-3-2-4-9-18)15-7-14-23(17-26,19-10-5-11-19)22-20(24)12-6-13-21(22)25/h2-4,6,8-9,12-13,19H,5,7,10-11,14-16H2,1H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile?
5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile has a molecular weight of 490.28 g/mol, XLogP of 6.69, 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-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile is sourced from PubChem (CID 21181796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).