3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile

C42H52N2 — CID 144947449

IUPAC3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile
SMILESCCCCCCNCc1ccc(CCc2cccc(-c3ccc(C)c(CCCC)c3)c2C)cc1CCc1cccc(C#N)c1
InChIInChI=1S/C42H52N2/c1-5-7-9-10-26-44-31-41-25-21-35(28-39(41)24-20-34-13-11-14-36(27-34)30-43)19-23-37-16-12-17-42(33(37)4)40-22-18-32(3)38(29-40)15-8-6-2/h11-14,16-18,21-22,25,27-29,44H,5-10,15,19-20,23-24,26,31H2,1-4H3
InChIKeyLXEAPPJATMJASC-UHFFFAOYSA-N
MW584.89 g/mol
LogP10.43
Rot. Bonds17

About 3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile

3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile (PubChem CID 144947449) has the molecular formula C42H52N2 and a molecular weight of 584.89 g/mol. Its IUPAC name is 3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile
PubChem CID144947449
Molecular FormulaC42H52N2
Molecular Weight584.89 g/mol
Exact Mass584.41
IUPAC Name3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile
SMILESCCCCCCNCc1ccc(CCc2cccc(-c3ccc(C)c(CCCC)c3)c2C)cc1CCc1cccc(C#N)c1
InChIInChI=1S/C42H52N2/c1-5-7-9-10-26-44-31-41-25-21-35(28-39(41)24-20-34-13-11-14-36(27-34)30-43)19-23-37-16-12-17-42(33(37)4)40-22-18-32(3)38(29-40)15-8-6-2/h11-14,16-18,21-22,25,27-29,44H,5-10,15,19-20,23-24,26,31H2,1-4H3
InChIKeyLXEAPPJATMJASC-UHFFFAOYSA-N
XLogP10.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylphenyl)methyl]dodecan-1-amine
CID 60663920
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[(3-butoxypropylamino)methyl]benzonitrile
CID 83303573
2-butyl-4-(2-fluorophenyl)-1-methylbenzene
CID 146534667
methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
CID 175168684
N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
CID 14801566
3-propylbenzonitrile
CID 18415311
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-4-methyl-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile
CID 161001324
2,4-dihexyl-1-methylbenzene;toluene
CID 173347627

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile?
The IUPAC name of 3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile (CID 144947449) is 3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile is CCCCCCNCc1ccc(CCc2cccc(-c3ccc(C)c(CCCC)c3)c2C)cc1CCc1cccc(C#N)c1.
What is the InChIKey of 3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile?
The InChIKey is LXEAPPJATMJASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2/c1-5-7-9-10-26-44-31-41-25-21-35(28-39(41)24-20-34-13-11-14-36(27-34)30-43)19-23-37-16-12-17-42(33(37)4)40-22-18-32(3)38(29-40)15-8-6-2/h11-14,16-18,21-22,25,27-29,44H,5-10,15,19-20,23-24,26,31H2,1-4H3.
What are the key properties of 3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile?
3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile has a molecular weight of 584.89 g/mol, XLogP of 10.43, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 144947449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).