5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile

C22H26Br2N2 — CID 21181362

IUPAC5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN(C)Cc1ccccc1)c1ccc(Br)c(Br)c1
InChIInChI=1S/C22H26Br2N2/c1-17(2)22(16-25,19-10-11-20(23)21(24)14-19)12-7-13-26(3)15-18-8-5-4-6-9-18/h4-6,8-11,14,17H,7,12-13,15H2,1-3H3
InChIKeyCTVIYGHDTBMIJF-UHFFFAOYSA-N
MW478.27 g/mol
LogP6.54
Rot. Bonds8

About 5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile

5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile (PubChem CID 21181362) has the molecular formula C22H26Br2N2 and a molecular weight of 478.27 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile
PubChem CID21181362
Molecular FormulaC22H26Br2N2
Molecular Weight478.27 g/mol
Exact Mass476.05
IUPAC Name5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile
SMILESCC(C)C(C#N)(CCCN(C)Cc1ccccc1)c1ccc(Br)c(Br)c1
InChIInChI=1S/C22H26Br2N2/c1-17(2)22(16-25,19-10-11-20(23)21(24)14-19)12-7-13-26(3)15-18-8-5-4-6-9-18/h4-6,8-11,14,17H,7,12-13,15H2,1-3H3
InChIKeyCTVIYGHDTBMIJF-UHFFFAOYSA-N
XLogP6.54
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.27
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile
CID 21181634
2-(3,4-dibromophenyl)-5-[1-phenylethyl(propyl)amino]-2-propan-2-ylpentanenitrile
CID 70243526
5-[benzyl(methyl)amino]-2-cyclohexyl-2-(3,4-dibromophenyl)pentanenitrile
CID 21181037
(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70371909
5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181503
(2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 70372144
5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70244198
5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
CID 21181352
(2R)-5-bromo-2-phenyl-2-propan-2-ylpentanenitrile
CID 129363501
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 21181154
methyl 3-[2-[[(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 169490848

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile (CID 21181362) is 5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile is CC(C)C(C#N)(CCCN(C)Cc1ccccc1)c1ccc(Br)c(Br)c1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile?
The InChIKey is CTVIYGHDTBMIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Br2N2/c1-17(2)22(16-25,19-10-11-20(23)21(24)14-19)12-7-13-26(3)15-18-8-5-4-6-9-18/h4-6,8-11,14,17H,7,12-13,15H2,1-3H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile?
5-[benzyl(methyl)amino]-2-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 478.27 g/mol, XLogP of 6.54, 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-(3,4-dibromophenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 21181362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).