4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline

C47H56N2 — CID 159333075

IUPAC4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline
SMILESCCCCCCc1ccc(CC2CCC(c3ccc(CCc4ccc(N)cc4)cc3)(c3ccc(CCc4ccc(N)cc4)cc3)CC2)cc1
InChIInChI=1S/C47H56N2/c1-2-3-4-5-6-36-11-13-41(14-12-36)35-42-31-33-47(34-32-42,43-23-15-37(16-24-43)7-9-39-19-27-45(48)28-20-39)44-25-17-38(18-26-44)8-10-40-21-29-46(49)30-22-40/h11-30,42H,2-10,31-35,48-49H2,1H3
InChIKeyLFESMCHKHHBVFI-UHFFFAOYSA-N
MW648.98 g/mol
LogP11.26
Rot. Bonds15

About 4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline

4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline (PubChem CID 159333075) has the molecular formula C47H56N2 and a molecular weight of 648.98 g/mol. Its IUPAC name is 4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline
PubChem CID159333075
Molecular FormulaC47H56N2
Molecular Weight648.98 g/mol
Exact Mass648.44
IUPAC Name4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline
SMILESCCCCCCc1ccc(CC2CCC(c3ccc(CCc4ccc(N)cc4)cc3)(c3ccc(CCc4ccc(N)cc4)cc3)CC2)cc1
InChIInChI=1S/C47H56N2/c1-2-3-4-5-6-36-11-13-41(14-12-36)35-42-31-33-47(34-32-42,43-23-15-37(16-24-43)7-9-39-19-27-45(48)28-20-39)44-25-17-38(18-26-44)8-10-40-21-29-46(49)30-22-40/h11-30,42H,2-10,31-35,48-49H2,1H3
InChIKeyLFESMCHKHHBVFI-UHFFFAOYSA-N
XLogP11.26
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.98
LogP ≤ 511.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline
CID 150389764
4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-ethylcyclohexyl]phenyl]ethyl]aniline
CID 159293850
4-[4-[(4-heptylphenyl)methyl]cyclohexyl]aniline
CID 70181436
4-[4-[(4-hexylphenyl)methyl]cyclohexyl]aniline
CID 70180529
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316145
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316086
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline
CID 22316038
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-[1-(4-hydroxyphenyl)-4-(4-octylphenyl)cyclohexyl]phenol
CID 19429970

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline?
The IUPAC name of 4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline (CID 159333075) is 4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline.
What is the SMILES notation for 4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline?
The canonical SMILES for 4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline is CCCCCCc1ccc(CC2CCC(c3ccc(CCc4ccc(N)cc4)cc3)(c3ccc(CCc4ccc(N)cc4)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline?
The InChIKey is LFESMCHKHHBVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N2/c1-2-3-4-5-6-36-11-13-41(14-12-36)35-42-31-33-47(34-32-42,43-23-15-37(16-24-43)7-9-39-19-27-45(48)28-20-39)44-25-17-38(18-26-44)8-10-40-21-29-46(49)30-22-40/h11-30,42H,2-10,31-35,48-49H2,1H3.
What are the key properties of 4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline?
4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline has a molecular weight of 648.98 g/mol, XLogP of 11.26, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline is sourced from PubChem (CID 159333075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).