5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile

C24H28Br2N2 — CID 21181447

IUPAC5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile
SMILESCCCN(CCCC(C#N)(c1c(Br)cccc1Br)C1CC1)Cc1ccccc1
InChIInChI=1S/C24H28Br2N2/c1-2-15-28(17-19-8-4-3-5-9-19)16-7-14-24(18-27,20-12-13-20)23-21(25)10-6-11-22(23)26/h3-6,8-11,20H,2,7,12-17H2,1H3
InChIKeyYMPGYGOKBOPKSO-UHFFFAOYSA-N
MW504.31 g/mol
LogP7.08
Rot. Bonds10

About 5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile

5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile (PubChem CID 21181447) has the molecular formula C24H28Br2N2 and a molecular weight of 504.31 g/mol. Its IUPAC name is 5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile.

Molecular Properties

Compound Name5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile
PubChem CID21181447
Molecular FormulaC24H28Br2N2
Molecular Weight504.31 g/mol
Exact Mass502.06
IUPAC Name5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile
SMILESCCCN(CCCC(C#N)(c1c(Br)cccc1Br)C1CC1)Cc1ccccc1
InChIInChI=1S/C24H28Br2N2/c1-2-15-28(17-19-8-4-3-5-9-19)16-7-14-24(18-27,20-12-13-20)23-21(25)10-6-11-22(23)26/h3-6,8-11,20H,2,7,12-17H2,1H3
InChIKeyYMPGYGOKBOPKSO-UHFFFAOYSA-N
XLogP7.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.31
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(propyl)amino]-2-cyclobutyl-2-(2,6-difluorophenyl)pentanenitrile
CID 21181394
5-[benzyl(methyl)amino]-2-cyclobutyl-2-(2,6-dibromophenyl)pentanenitrile
CID 21181796
5-[benzyl(propyl)amino]-2-(2-chlorophenyl)-2-cyclopropylpentanenitrile
CID 21181279
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181655
2-cyclopropyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181931
2-(4-chlorophenyl)-2-cyclobutyl-5-(dibenzylamino)pentanenitrile
CID 21181745
2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
CID 21180988
5-[benzyl(methyl)amino]-2-cyclohexyl-2-(3,4-dibromophenyl)pentanenitrile
CID 21181037
5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181090
5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopentylpentanenitrile
CID 21181444
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]pentanenitrile
CID 21181905
2-(4-chlorophenyl)-2-cyclopropyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181334

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile?
The IUPAC name of 5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile (CID 21181447) is 5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile.
What is the SMILES notation for 5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile?
The canonical SMILES for 5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile is CCCN(CCCC(C#N)(c1c(Br)cccc1Br)C1CC1)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile?
The InChIKey is YMPGYGOKBOPKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Br2N2/c1-2-15-28(17-19-8-4-3-5-9-19)16-7-14-24(18-27,20-12-13-20)23-21(25)10-6-11-22(23)26/h3-6,8-11,20H,2,7,12-17H2,1H3.
What are the key properties of 5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile?
5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile has a molecular weight of 504.31 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(propyl)amino]-2-cyclopropyl-2-(2,6-dibromophenyl)pentanenitrile is sourced from PubChem (CID 21181447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).