4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile

C36H49N3 — CID 11466601

IUPAC4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile
SMILESCCCCCc1ccc(CN(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C36H49N3/c1-4-7-10-11-31-12-14-33(15-13-31)29-39(27-26-38(24-8-5-2)25-9-6-3)30-34-18-22-36(23-19-34)35-20-16-32(28-37)17-21-35/h12-23H,4-11,24-27,29-30H2,1-3H3
InChIKeyLEYJTPANDRNPBU-UHFFFAOYSA-N
MW523.81 g/mol
LogP8.86
Rot. Bonds18

About 4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile

4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile (PubChem CID 11466601) has the molecular formula C36H49N3 and a molecular weight of 523.81 g/mol. Its IUPAC name is 4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile
PubChem CID11466601
Molecular FormulaC36H49N3
Molecular Weight523.81 g/mol
Exact Mass523.39
IUPAC Name4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile
SMILESCCCCCc1ccc(CN(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C36H49N3/c1-4-7-10-11-31-12-14-33(15-13-31)29-39(27-26-38(24-8-5-2)25-9-6-3)30-34-18-22-36(23-19-34)35-20-16-32(28-37)17-21-35/h12-23H,4-11,24-27,29-30H2,1-3H3
InChIKeyLEYJTPANDRNPBU-UHFFFAOYSA-N
XLogP8.86
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.81
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile (CID 11466601) is 4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile is CCCCCc1ccc(CN(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile?
The InChIKey is LEYJTPANDRNPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3/c1-4-7-10-11-31-12-14-33(15-13-31)29-39(27-26-38(24-8-5-2)25-9-6-3)30-34-18-22-36(23-19-34)35-20-16-32(28-37)17-21-35/h12-23H,4-11,24-27,29-30H2,1-3H3.
What are the key properties of 4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile?
4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile has a molecular weight of 523.81 g/mol, XLogP of 8.86, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(dibutylamino)ethyl-[(4-pentylphenyl)methyl]amino]methyl]phenyl]benzonitrile is sourced from PubChem (CID 11466601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).