4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline

C46H64N2 — CID 22919409

IUPAC4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline
SMILESCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCCCCCCCCc2ccc(C(C)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C46H64N2/c1-37(43-29-33-45(47)34-30-43)41-25-21-39(22-26-41)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-40-23-27-42(28-24-40)38(2)44-31-35-46(48)36-32-44/h21-38H,3-20,47-48H2,1-2H3
InChIKeyKDBOBEKBSBSYOJ-UHFFFAOYSA-N
MW645.03 g/mol
LogP13.18
Rot. Bonds23

About 4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline

4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline (PubChem CID 22919409) has the molecular formula C46H64N2 and a molecular weight of 645.03 g/mol. Its IUPAC name is 4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline.

Molecular Properties

Compound Name4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline
PubChem CID22919409
Molecular FormulaC46H64N2
Molecular Weight645.03 g/mol
Exact Mass644.51
IUPAC Name4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline
SMILESCC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCCCCCCCCc2ccc(C(C)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C46H64N2/c1-37(43-29-33-45(47)34-30-43)41-25-21-39(22-26-41)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-40-23-27-42(28-24-40)38(2)44-31-35-46(48)36-32-44/h21-38H,3-20,47-48H2,1-2H3
InChIKeyKDBOBEKBSBSYOJ-UHFFFAOYSA-N
XLogP13.18
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.03
LogP ≤ 513.18
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-[1-[4-[14-[4-[1-(4-aminophenyl)ethyl]phenyl]tetradecyl]phenyl]ethyl]aniline
CID 22920015
4-[1-[4-[15-[4-[1-(4-aminophenyl)butyl]phenyl]pentadecyl]phenyl]butyl]aniline
CID 22919336
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline
CID 22919313
4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline
CID 22921067
4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline
CID 22921197
4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline
CID 22919132
4-[1-[4-[9-[4-[1-(4-aminophenyl)undecyl]phenyl]nonyl]phenyl]undecyl]aniline
CID 22919480
4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline
CID 22920456
4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline
CID 22920846
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline?
The IUPAC name of 4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline (CID 22919409) is 4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline.
What is the SMILES notation for 4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline?
The canonical SMILES for 4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline is CC(c1ccc(N)cc1)c1ccc(CCCCCCCCCCCCCCCCCCc2ccc(C(C)c3ccc(N)cc3)cc2)cc1.
What is the InChIKey of 4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline?
The InChIKey is KDBOBEKBSBSYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2/c1-37(43-29-33-45(47)34-30-43)41-25-21-39(22-26-41)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-40-23-27-42(28-24-40)38(2)44-31-35-46(48)36-32-44/h21-38H,3-20,47-48H2,1-2H3.
What are the key properties of 4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline?
4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline has a molecular weight of 645.03 g/mol, XLogP of 13.18, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline is sourced from PubChem (CID 22919409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).