N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine

C35H47N — CID 129049562

IUPACN-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine
SMILESC=Cc1cc(CCc2cccc(-c3cccc(CCCCNCCCC)c3C)c2C)c(C)cc1CC
InChIInChI=1S/C35H47N/c1-7-10-22-36-23-12-11-15-31-16-13-18-34(27(31)5)35-19-14-17-32(28(35)6)20-21-33-25-30(9-3)29(8-2)24-26(33)4/h9,13-14,16-19,24-25,36H,3,7-8,10-12,15,20-23H2,1-2,4-6H3
InChIKeyIEZHWCXISAZRLL-UHFFFAOYSA-N
MW481.77 g/mol
LogP8.98
Rot. Bonds14

About N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine

N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine (PubChem CID 129049562) has the molecular formula C35H47N and a molecular weight of 481.77 g/mol. Its IUPAC name is N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine
PubChem CID129049562
Molecular FormulaC35H47N
Molecular Weight481.77 g/mol
Exact Mass481.37
IUPAC NameN-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine
SMILESC=Cc1cc(CCc2cccc(-c3cccc(CCCCNCCCC)c3C)c2C)c(C)cc1CC
InChIInChI=1S/C35H47N/c1-7-10-22-36-23-12-11-15-31-16-13-18-34(27(31)5)35-19-14-17-32(28(35)6)20-21-33-25-30(9-3)29(8-2)24-26(33)4/h9,13-14,16-19,24-25,36H,3,7-8,10-12,15,20-23H2,1-2,4-6H3
InChIKeyIEZHWCXISAZRLL-UHFFFAOYSA-N
XLogP8.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-4-ethenyl-2,5-diethylbenzene
CID 142098538
1-chloro-2-[2-[3-(2,3-dimethylphenyl)-2-methylphenyl]ethyl]-4-ethenyl-5-methylbenzene
CID 129049604
N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine
CID 129049584
1-butyl-2-ethenyl-3-methylbenzene
CID 154145018
1-ethenyl-2-pentylbenzene
CID 22171756
1,2-bis(ethenyl)-3-octadecylbenzene
CID 18628258
N-butyl-N'-(2-ethyl-6-methylphenyl)ethane-1,2-diamine
CID 54807025
N-[(2-ethenylphenyl)methyl]dodecan-1-amine
CID 19833787
2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene
CID 123661248
1-butyl-5-ethyl-2,4-dimethylbenzene
CID 155667588
3-[2-[5-[2-[3-(3-butyl-4-methylphenyl)-2-methylphenyl]ethyl]-2-[(hexylamino)methyl]phenyl]ethyl]benzonitrile
CID 144947449
1,3-didecyl-2-ethenylbenzene
CID 10572118

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine?
The IUPAC name of N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine (CID 129049562) is N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine.
What is the SMILES notation for N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine?
The canonical SMILES for N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine is C=Cc1cc(CCc2cccc(-c3cccc(CCCCNCCCC)c3C)c2C)c(C)cc1CC.
What is the InChIKey of N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine?
The InChIKey is IEZHWCXISAZRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N/c1-7-10-22-36-23-12-11-15-31-16-13-18-34(27(31)5)35-19-14-17-32(28(35)6)20-21-33-25-30(9-3)29(8-2)24-26(33)4/h9,13-14,16-19,24-25,36H,3,7-8,10-12,15,20-23H2,1-2,4-6H3.
What are the key properties of N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine?
N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine has a molecular weight of 481.77 g/mol, XLogP of 8.98, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[3-[3-[2-(5-ethenyl-4-ethyl-2-methylphenyl)ethyl]-2-methylphenyl]-2-methylphenyl]butan-1-amine is sourced from PubChem (CID 129049562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).