(2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile

C26H36N2O4 — CID 94865428

IUPAC(2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile
SMILESCC[C@@](C#N)(CCC[C@@H](N)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H36N2O4/c1-6-26(18-27,20-11-14-23(30-3)25(17-20)32-5)15-7-8-21(28)12-9-19-10-13-22(29-2)24(16-19)31-4/h10-11,13-14,16-17,21H,6-9,12,15,28H2,1-5H3/t21-,26+/m1/s1
InChIKeyFXLNXOBHZFCAMR-RLWLMLJZSA-N
MW440.58 g/mol
LogP5.02
Rot. Bonds13

About (2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile

(2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile (PubChem CID 94865428) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile.

Molecular Properties

Compound Name(2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile
PubChem CID94865428
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name(2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile
SMILESCC[C@@](C#N)(CCC[C@@H](N)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H36N2O4/c1-6-26(18-27,20-11-14-23(30-3)25(17-20)32-5)15-7-8-21(28)12-9-19-10-13-22(29-2)24(16-19)31-4/h10-11,13-14,16-17,21H,6-9,12,15,28H2,1-5H3/t21-,26+/m1/s1
InChIKeyFXLNXOBHZFCAMR-RLWLMLJZSA-N
XLogP5.02
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile?
The IUPAC name of (2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile (CID 94865428) is (2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile.
What is the SMILES notation for (2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile?
The canonical SMILES for (2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile is CC[C@@](C#N)(CCC[C@@H](N)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile?
The InChIKey is FXLNXOBHZFCAMR-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-6-26(18-27,20-11-14-23(30-3)25(17-20)32-5)15-7-8-21(28)12-9-19-10-13-22(29-2)24(16-19)31-4/h10-11,13-14,16-17,21H,6-9,12,15,28H2,1-5H3/t21-,26+/m1/s1.
What are the key properties of (2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile?
(2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile has a molecular weight of 440.58 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile is sourced from PubChem (CID 94865428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).