3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile

C39H56N4 — CID 70580571

IUPAC3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile
SMILESCCCCN(CCCC)c1ccc(-c2c(C)ccc(N(C)CCC#N)c2-c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C39H56N4/c1-7-11-28-42(29-12-8-2)35-21-17-33(18-22-35)38-32(5)16-25-37(41(6)27-15-26-40)39(38)34-19-23-36(24-20-34)43(30-13-9-3)31-14-10-4/h16-25H,7-15,27-31H2,1-6H3
InChIKeyRCMOIDOGTHOMJV-UHFFFAOYSA-N
MW580.91 g/mol
LogP10.49
Rot. Bonds19

About 3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile

3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile (PubChem CID 70580571) has the molecular formula C39H56N4 and a molecular weight of 580.91 g/mol. Its IUPAC name is 3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile.

Molecular Properties

Compound Name3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile
PubChem CID70580571
Molecular FormulaC39H56N4
Molecular Weight580.91 g/mol
Exact Mass580.45
IUPAC Name3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile
SMILESCCCCN(CCCC)c1ccc(-c2c(C)ccc(N(C)CCC#N)c2-c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C39H56N4/c1-7-11-28-42(29-12-8-2)35-21-17-33(18-22-35)38-32(5)16-25-37(41(6)27-15-26-40)39(38)34-19-23-36(24-20-34)43(30-13-9-3)31-14-10-4/h16-25H,7-15,27-31H2,1-6H3
InChIKeyRCMOIDOGTHOMJV-UHFFFAOYSA-N
XLogP10.49
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.91
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile?
The IUPAC name of 3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile (CID 70580571) is 3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile.
What is the SMILES notation for 3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile?
The canonical SMILES for 3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile is CCCCN(CCCC)c1ccc(-c2c(C)ccc(N(C)CCC#N)c2-c2ccc(N(CCCC)CCCC)cc2)cc1.
What is the InChIKey of 3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile?
The InChIKey is RCMOIDOGTHOMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4/c1-7-11-28-42(29-12-8-2)35-21-17-33(18-22-35)38-32(5)16-25-37(41(6)27-15-26-40)39(38)34-19-23-36(24-20-34)43(30-13-9-3)31-14-10-4/h16-25H,7-15,27-31H2,1-6H3.
What are the key properties of 3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile?
3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile has a molecular weight of 580.91 g/mol, XLogP of 10.49, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis[4-(dibutylamino)phenyl]-N,4-dimethylanilino]propanenitrile is sourced from PubChem (CID 70580571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).