4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline

C46H64N2 — CID 22920622

IUPAC4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline
SMILESCc1cc(CCCCCCCCCCCCCCCCc2cc(C)c(Cc3ccc(N)cc3)c(C)c2)cc(C)c1Cc1ccc(N)cc1
InChIInChI=1S/C46H64N2/c1-35-29-41(30-36(2)45(35)33-39-21-25-43(47)26-22-39)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-42-31-37(3)46(38(4)32-42)34-40-23-27-44(48)28-24-40/h21-32H,5-20,33-34,47-48H2,1-4H3
InChIKeyUYWSZVZGDZDHTB-UHFFFAOYSA-N
MW645.03 g/mol
LogP12.51
Rot. Bonds21

About 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline

4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline (PubChem CID 22920622) has the molecular formula C46H64N2 and a molecular weight of 645.03 g/mol. Its IUPAC name is 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline
PubChem CID22920622
Molecular FormulaC46H64N2
Molecular Weight645.03 g/mol
Exact Mass644.51
IUPAC Name4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline
SMILESCc1cc(CCCCCCCCCCCCCCCCc2cc(C)c(Cc3ccc(N)cc3)c(C)c2)cc(C)c1Cc1ccc(N)cc1
InChIInChI=1S/C46H64N2/c1-35-29-41(30-36(2)45(35)33-39-21-25-43(47)26-22-39)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-42-31-37(3)46(38(4)32-42)34-40-23-27-44(48)28-24-40/h21-32H,5-20,33-34,47-48H2,1-4H3
InChIKeyUYWSZVZGDZDHTB-UHFFFAOYSA-N
XLogP12.51
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.03
LogP ≤ 512.51
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-[6-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexyl]-2,6-dimethylphenyl]methyl]aniline
CID 22919219
4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline
CID 22919880
4-[[4-[12-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]dodecyl]-3,5-dimethylphenyl]methyl]aniline
CID 22920921
4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline
CID 22920592
4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline
CID 22919902
4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline
CID 22920157
4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline
CID 22919557
4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline
CID 22919470
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-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline
CID 22920596

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline?
The IUPAC name of 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline (CID 22920622) is 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline is Cc1cc(CCCCCCCCCCCCCCCCc2cc(C)c(Cc3ccc(N)cc3)c(C)c2)cc(C)c1Cc1ccc(N)cc1.
What is the InChIKey of 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline?
The InChIKey is UYWSZVZGDZDHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2/c1-35-29-41(30-36(2)45(35)33-39-21-25-43(47)26-22-39)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-42-31-37(3)46(38(4)32-42)34-40-23-27-44(48)28-24-40/h21-32H,5-20,33-34,47-48H2,1-4H3.
What are the key properties of 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline?
4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline has a molecular weight of 645.03 g/mol, XLogP of 12.51, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[16-[4-[(4-aminophenyl)methyl]-3,5-dimethylphenyl]hexadecyl]-2,6-dimethylphenyl]methyl]aniline is sourced from PubChem (CID 22920622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).