5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile

C24H30Br2N2 — CID 21181549

IUPAC5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile
SMILESCCC(CCC(C#N)(c1c(Br)cccc1Br)C(C)C)N(C)Cc1ccccc1
InChIInChI=1S/C24H30Br2N2/c1-5-20(28(4)16-19-10-7-6-8-11-19)14-15-24(17-27,18(2)3)23-21(25)12-9-13-22(23)26/h6-13,18,20H,5,14-16H2,1-4H3
InChIKeyXIKYJOKTSMCDOQ-UHFFFAOYSA-N
MW506.33 g/mol
LogP7.32
Rot. Bonds9

About 5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile

5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile (PubChem CID 21181549) has the molecular formula C24H30Br2N2 and a molecular weight of 506.33 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile
PubChem CID21181549
Molecular FormulaC24H30Br2N2
Molecular Weight506.33 g/mol
Exact Mass504.08
IUPAC Name5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile
SMILESCCC(CCC(C#N)(c1c(Br)cccc1Br)C(C)C)N(C)Cc1ccccc1
InChIInChI=1S/C24H30Br2N2/c1-5-20(28(4)16-19-10-7-6-8-11-19)14-15-24(17-27,18(2)3)23-21(25)12-9-13-22(23)26/h6-13,18,20H,5,14-16H2,1-4H3
InChIKeyXIKYJOKTSMCDOQ-UHFFFAOYSA-N
XLogP7.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.33
LogP ≤ 57.32
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-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile (CID 21181549) is 5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile is CCC(CCC(C#N)(c1c(Br)cccc1Br)C(C)C)N(C)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile?
The InChIKey is XIKYJOKTSMCDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Br2N2/c1-5-20(28(4)16-19-10-7-6-8-11-19)14-15-24(17-27,18(2)3)23-21(25)12-9-13-22(23)26/h6-13,18,20H,5,14-16H2,1-4H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile?
5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile has a molecular weight of 506.33 g/mol, XLogP of 7.32, 9 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-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile is sourced from PubChem (CID 21181549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).