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

C48H64N2 — CID 22316086

IUPAC4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
SMILESCCCCCCCCC1CCC(CCC2CCC(c3ccc(Cc4ccc(N)cc4)cc3)(c3ccc(Cc4ccc(N)cc4)cc3)CC2)CC1
InChIInChI=1S/C48H64N2/c1-2-3-4-5-6-7-8-37-9-11-38(12-10-37)13-14-39-31-33-48(34-32-39,44-23-15-40(16-24-44)35-42-19-27-46(49)28-20-42)45-25-17-41(18-26-45)36-43-21-29-47(50)30-22-43/h15-30,37-39H,2-14,31-36,49-50H2,1H3
InChIKeyVRLNMSZTOOEHDU-UHFFFAOYSA-N
MW669.05 g/mol
LogP12.85
Rot. Bonds16

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

4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline (PubChem CID 22316086) has the molecular formula C48H64N2 and a molecular weight of 669.05 g/mol. Its IUPAC name is 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
PubChem CID22316086
Molecular FormulaC48H64N2
Molecular Weight669.05 g/mol
Exact Mass668.51
IUPAC Name4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
SMILESCCCCCCCCC1CCC(CCC2CCC(c3ccc(Cc4ccc(N)cc4)cc3)(c3ccc(Cc4ccc(N)cc4)cc3)CC2)CC1
InChIInChI=1S/C48H64N2/c1-2-3-4-5-6-7-8-37-9-11-38(12-10-37)13-14-39-31-33-48(34-32-39,44-23-15-40(16-24-44)35-42-19-27-46(49)28-20-42)45-25-17-41(18-26-45)36-43-21-29-47(50)30-22-43/h15-30,37-39H,2-14,31-36,49-50H2,1H3
InChIKeyVRLNMSZTOOEHDU-UHFFFAOYSA-N
XLogP12.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.05
LogP ≤ 512.85
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-[[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-butylcyclohexyl]phenyl]methyl]aniline
CID 22316038
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline
CID 22920819
4-[1-[4-[1-[4-[1-(4-aminophenyl)hexyl]phenyl]-4-decylcyclohexyl]phenyl]hexyl]aniline
CID 22920527
4-[1-[4-[1-[4-[1-(4-aminophenyl)heptyl]phenyl]-4-hexylcyclohexyl]phenyl]heptyl]aniline
CID 18976734
4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline
CID 159333075
4-[4-[1-[4-(4-aminophenoxy)phenyl]-4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenoxy]aniline
CID 70662865
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873658
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
CID 19873674
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)propyl]phenyl]-4-heptylcyclohexyl]phenyl]propyl]-3-methylaniline
CID 22919613
4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-ethylcyclohexyl]phenyl]ethyl]aniline
CID 159293850

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline?
The IUPAC name of 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline (CID 22316086) is 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline is CCCCCCCCC1CCC(CCC2CCC(c3ccc(Cc4ccc(N)cc4)cc3)(c3ccc(Cc4ccc(N)cc4)cc3)CC2)CC1.
What is the InChIKey of 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline?
The InChIKey is VRLNMSZTOOEHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N2/c1-2-3-4-5-6-7-8-37-9-11-38(12-10-37)13-14-39-31-33-48(34-32-39,44-23-15-40(16-24-44)35-42-19-27-46(49)28-20-42)45-25-17-41(18-26-45)36-43-21-29-47(50)30-22-43/h15-30,37-39H,2-14,31-36,49-50H2,1H3.
What are the key properties of 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline?
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline has a molecular weight of 669.05 g/mol, XLogP of 12.85, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline is sourced from PubChem (CID 22316086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).