2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile

C24H30Br2N2 — CID 21180965

IUPAC2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile
SMILESCC(CCC(C#N)(c1c(Br)cccc1Br)C(C)C)N(C)CCc1ccccc1
InChIInChI=1S/C24H30Br2N2/c1-18(2)24(17-27,23-21(25)11-8-12-22(23)26)15-13-19(3)28(4)16-14-20-9-6-5-7-10-20/h5-12,18-19H,13-16H2,1-4H3
InChIKeyYUHXKQBOANAORZ-UHFFFAOYSA-N
MW506.33 g/mol
LogP6.97
Rot. Bonds9

About 2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile

2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile (PubChem CID 21180965) has the molecular formula C24H30Br2N2 and a molecular weight of 506.33 g/mol. Its IUPAC name is 2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile.

Molecular Properties

Compound Name2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile
PubChem CID21180965
Molecular FormulaC24H30Br2N2
Molecular Weight506.33 g/mol
Exact Mass504.08
IUPAC Name2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile
SMILESCC(CCC(C#N)(c1c(Br)cccc1Br)C(C)C)N(C)CCc1ccccc1
InChIInChI=1S/C24H30Br2N2/c1-18(2)24(17-27,23-21(25)11-8-12-22(23)26)15-13-19(3)28(4)16-14-20-9-6-5-7-10-20/h5-12,18-19H,13-16H2,1-4H3
InChIKeyYUHXKQBOANAORZ-UHFFFAOYSA-N
XLogP6.97
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 ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile?
The IUPAC name of 2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile (CID 21180965) is 2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile.
What is the SMILES notation for 2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile?
The canonical SMILES for 2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile is CC(CCC(C#N)(c1c(Br)cccc1Br)C(C)C)N(C)CCc1ccccc1.
What is the InChIKey of 2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile?
The InChIKey is YUHXKQBOANAORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Br2N2/c1-18(2)24(17-27,23-21(25)11-8-12-22(23)26)15-13-19(3)28(4)16-14-20-9-6-5-7-10-20/h5-12,18-19H,13-16H2,1-4H3.
What are the key properties of 2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile?
2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile has a molecular weight of 506.33 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile is sourced from PubChem (CID 21180965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).