4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline

C36H42N2 — CID 22316038

IUPAC4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline
SMILESCCCCC1CCC(c2ccc(Cc3ccc(N)cc3)cc2)(c2ccc(Cc3ccc(N)cc3)cc2)CC1
InChIInChI=1S/C36H42N2/c1-2-3-4-27-21-23-36(24-22-27,32-13-5-28(6-14-32)25-30-9-17-34(37)18-10-30)33-15-7-29(8-16-33)26-31-11-19-35(38)20-12-31/h5-20,27H,2-4,21-26,37-38H2,1H3
InChIKeySIBJQHOWJFPFGC-UHFFFAOYSA-N
MW502.75 g/mol
LogP8.70
Rot. Bonds9

About 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline

4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline (PubChem CID 22316038) has the molecular formula C36H42N2 and a molecular weight of 502.75 g/mol. Its IUPAC name is 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline
PubChem CID22316038
Molecular FormulaC36H42N2
Molecular Weight502.75 g/mol
Exact Mass502.33
IUPAC Name4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline
SMILESCCCCC1CCC(c2ccc(Cc3ccc(N)cc3)cc2)(c2ccc(Cc3ccc(N)cc3)cc2)CC1
InChIInChI=1S/C36H42N2/c1-2-3-4-27-21-23-36(24-22-27,32-13-5-28(6-14-32)25-30-9-17-34(37)18-10-30)33-15-7-29(8-16-33)26-31-11-19-35(38)20-12-31/h5-20,27H,2-4,21-26,37-38H2,1H3
InChIKeySIBJQHOWJFPFGC-UHFFFAOYSA-N
XLogP8.70
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316086
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
4-[1-[4-[1-[4-[1-(4-aminophenyl)prop-2-enyl]phenyl]-4-butylcyclohexyl]phenyl]prop-2-enyl]aniline
CID 70274530
4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-ethylcyclohexyl]phenyl]ethyl]aniline
CID 159293850
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-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]-4-nonylcyclohexyl]phenyl]pentyl]aniline
CID 22920819
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-amino-2-methylphenoxy)-3-methylphenyl]-4-butylcyclohexyl]-2-methylphenoxy]-3-methylaniline
CID 139758884
4-[1-(4-aminophenyl)-4-(2-propylhexyl)cyclohexyl]aniline
CID 172731199
4-[4-[1-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-4-dodecylcyclohexyl]-2,6-dimethylphenoxy]aniline
CID 19873658

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline?
The IUPAC name of 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline (CID 22316038) is 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline is CCCCC1CCC(c2ccc(Cc3ccc(N)cc3)cc2)(c2ccc(Cc3ccc(N)cc3)cc2)CC1.
What is the InChIKey of 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline?
The InChIKey is SIBJQHOWJFPFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2/c1-2-3-4-27-21-23-36(24-22-27,32-13-5-28(6-14-32)25-30-9-17-34(37)18-10-30)33-15-7-29(8-16-33)26-31-11-19-35(38)20-12-31/h5-20,27H,2-4,21-26,37-38H2,1H3.
What are the key properties of 4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline?
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline has a molecular weight of 502.75 g/mol, XLogP of 8.70, 9 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-butylcyclohexyl]phenyl]methyl]aniline is sourced from PubChem (CID 22316038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).