4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline

C33H38N2 — CID 139903339

IUPAC4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline
SMILESCc1cc(CCCc2ccc(CCc3ccc(N)cc3)c(C)c2)ccc1CCc1ccc(N)cc1
InChIInChI=1S/C33H38N2/c1-24-22-28(8-16-30(24)14-6-26-10-18-32(34)19-11-26)4-3-5-29-9-17-31(25(2)23-29)15-7-27-12-20-33(35)21-13-27/h8-13,16-23H,3-7,14-15,34-35H2,1-2H3
InChIKeyVTAFHAXVSOHPJC-UHFFFAOYSA-N
MW462.68 g/mol
LogP7.21
Rot. Bonds10

About 4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline

4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline (PubChem CID 139903339) has the molecular formula C33H38N2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline
PubChem CID139903339
Molecular FormulaC33H38N2
Molecular Weight462.68 g/mol
Exact Mass462.30
IUPAC Name4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline
SMILESCc1cc(CCCc2ccc(CCc3ccc(N)cc3)c(C)c2)ccc1CCc1ccc(N)cc1
InChIInChI=1S/C33H38N2/c1-24-22-28(8-16-30(24)14-6-26-10-18-32(34)19-11-26)4-3-5-29-9-17-31(25(2)23-29)15-7-27-12-20-33(35)21-13-27/h8-13,16-23H,3-7,14-15,34-35H2,1-2H3
InChIKeyVTAFHAXVSOHPJC-UHFFFAOYSA-N
XLogP7.21
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.21
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-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline
CID 22920157
4-[[4-[6-[4-[(4-aminophenyl)methyl]-2-methylphenyl]hexyl]-3-methylphenyl]methyl]aniline
CID 18976706
4-[[4-[13-[4-[(4-aminophenyl)methyl]-2-methylphenyl]tridecyl]-3-methylphenyl]methyl]aniline
CID 18976923
4-[[4-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline
CID 18976897
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-methylphenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]aniline
CID 22920657
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
CID 18976911
4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline
CID 139903302
4-[3-(4,6-dimethylpyrimidin-2-yl)propyl]aniline
CID 82477601
4-[2-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]ethyl]-2-methylaniline
CID 68660073
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline
CID 22920622
4-[[4-[6-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexyl]-2,6-dimethylphenyl]methyl]aniline
CID 22919219

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline?
The IUPAC name of 4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline (CID 139903339) is 4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline.
What is the SMILES notation for 4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline?
The canonical SMILES for 4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline is Cc1cc(CCCc2ccc(CCc3ccc(N)cc3)c(C)c2)ccc1CCc1ccc(N)cc1.
What is the InChIKey of 4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline?
The InChIKey is VTAFHAXVSOHPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2/c1-24-22-28(8-16-30(24)14-6-26-10-18-32(34)19-11-26)4-3-5-29-9-17-31(25(2)23-29)15-7-27-12-20-33(35)21-13-27/h8-13,16-23H,3-7,14-15,34-35H2,1-2H3.
What are the key properties of 4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline?
4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline has a molecular weight of 462.68 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline is sourced from PubChem (CID 139903339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).