4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline

C44H60N2 — CID 22919470

IUPAC4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline
SMILESCc1c(C)c(Cc2ccc(N)cc2)c(C)c(C)c1CCCCCCCCCCc1c(C)c(C)c(Cc2ccc(N)cc2)c(C)c1C
InChIInChI=1S/C44H60N2/c1-29-33(5)43(27-37-19-23-39(45)24-20-37)34(6)30(2)41(29)17-15-13-11-9-10-12-14-16-18-42-31(3)35(7)44(36(8)32(42)4)28-38-21-25-40(46)26-22-38/h19-26H,9-18,27-28,45-46H2,1-8H3
InChIKeyJXRXGULIGFGMOX-UHFFFAOYSA-N
MW616.98 g/mol
LogP11.41
Rot. Bonds15

About 4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline

4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline (PubChem CID 22919470) has the molecular formula C44H60N2 and a molecular weight of 616.98 g/mol. Its IUPAC name is 4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline
PubChem CID22919470
Molecular FormulaC44H60N2
Molecular Weight616.98 g/mol
Exact Mass616.48
IUPAC Name4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline
SMILESCc1c(C)c(Cc2ccc(N)cc2)c(C)c(C)c1CCCCCCCCCCc1c(C)c(C)c(Cc2ccc(N)cc2)c(C)c1C
InChIInChI=1S/C44H60N2/c1-29-33(5)43(27-37-19-23-39(45)24-20-37)34(6)30(2)41(29)17-15-13-11-9-10-12-14-16-18-42-31(3)35(7)44(36(8)32(42)4)28-38-21-25-40(46)26-22-38/h19-26H,9-18,27-28,45-46H2,1-8H3
InChIKeyJXRXGULIGFGMOX-UHFFFAOYSA-N
XLogP11.41
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.98
LogP ≤ 511.41
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-[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
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-octadecylphenyl)methyl]aniline
CID 67687267
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-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine
CID 3020827

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline?
The IUPAC name of 4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline (CID 22919470) is 4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline is Cc1c(C)c(Cc2ccc(N)cc2)c(C)c(C)c1CCCCCCCCCCc1c(C)c(C)c(Cc2ccc(N)cc2)c(C)c1C.
What is the InChIKey of 4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline?
The InChIKey is JXRXGULIGFGMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N2/c1-29-33(5)43(27-37-19-23-39(45)24-20-37)34(6)30(2)41(29)17-15-13-11-9-10-12-14-16-18-42-31(3)35(7)44(36(8)32(42)4)28-38-21-25-40(46)26-22-38/h19-26H,9-18,27-28,45-46H2,1-8H3.
What are the key properties of 4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline?
4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline has a molecular weight of 616.98 g/mol, XLogP of 11.41, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline is sourced from PubChem (CID 22919470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).