4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline

C50H72N2 — CID 22920280

IUPAC4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline
SMILESCCCCCCCCc1cc(Cc2ccc(CCCCCCCCc3ccc(Cc4ccc(N)c(CCCCCCCC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C50H72N2/c1-3-5-7-9-15-19-23-47-39-45(33-35-49(47)51)37-43-29-25-41(26-30-43)21-17-13-11-12-14-18-22-42-27-31-44(32-28-42)38-46-34-36-50(52)48(40-46)24-20-16-10-8-6-4-2/h25-36,39-40H,3-24,37-38,51-52H2,1-2H3
InChIKeyBIIJHAFTPLZLIV-UHFFFAOYSA-N
MW701.14 g/mol
LogP13.96
Rot. Bonds27

About 4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline

4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline (PubChem CID 22920280) has the molecular formula C50H72N2 and a molecular weight of 701.14 g/mol. Its IUPAC name is 4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline.

Molecular Properties

Compound Name4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline
PubChem CID22920280
Molecular FormulaC50H72N2
Molecular Weight701.14 g/mol
Exact Mass700.57
IUPAC Name4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline
SMILESCCCCCCCCc1cc(Cc2ccc(CCCCCCCCc3ccc(Cc4ccc(N)c(CCCCCCCC)c4)cc3)cc2)ccc1N
InChIInChI=1S/C50H72N2/c1-3-5-7-9-15-19-23-47-39-45(33-35-49(47)51)37-43-29-25-41(26-30-43)21-17-13-11-12-14-18-22-42-27-31-44(32-28-42)38-46-34-36-50(52)48(40-46)24-20-16-10-8-6-4-2/h25-36,39-40H,3-24,37-38,51-52H2,1-2H3
InChIKeyBIIJHAFTPLZLIV-UHFFFAOYSA-N
XLogP13.96
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.14
LogP ≤ 513.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline
CID 22919570
4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline
CID 22921098
4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline
CID 22921018
4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline
CID 22919045
4-[[4-[6-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexyl]-3-hexylphenyl]methyl]aniline
CID 22920742
4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline
CID 22919150
4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline
CID 22919252
4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline
CID 22920948
4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline
CID 22919371
4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
CID 18976677
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-2-octylphenyl]methyl]-3-octylphenyl]methyl]phenyl]methyl]aniline
CID 18976779
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-hexylphenyl]methyl]-2-hexylphenyl]methyl]phenyl]methyl]aniline
CID 22919860

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline?
The IUPAC name of 4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline (CID 22920280) is 4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline.
What is the SMILES notation for 4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline?
The canonical SMILES for 4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline is CCCCCCCCc1cc(Cc2ccc(CCCCCCCCc3ccc(Cc4ccc(N)c(CCCCCCCC)c4)cc3)cc2)ccc1N.
What is the InChIKey of 4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline?
The InChIKey is BIIJHAFTPLZLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N2/c1-3-5-7-9-15-19-23-47-39-45(33-35-49(47)51)37-43-29-25-41(26-30-43)21-17-13-11-12-14-18-22-42-27-31-44(32-28-42)38-46-34-36-50(52)48(40-46)24-20-16-10-8-6-4-2/h25-36,39-40H,3-24,37-38,51-52H2,1-2H3.
What are the key properties of 4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline?
4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline has a molecular weight of 701.14 g/mol, XLogP of 13.96, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline is sourced from PubChem (CID 22920280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).