4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline

C39H50N2 — CID 22920592

IUPAC4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline
SMILESCc1cc(N)cc(C)c1Cc1ccc(CCCCCCCCCc2ccc(Cc3c(C)cc(N)cc3C)cc2)cc1
InChIInChI=1S/C39H50N2/c1-28-22-36(40)23-29(2)38(28)26-34-18-14-32(15-19-34)12-10-8-6-5-7-9-11-13-33-16-20-35(21-17-33)27-39-30(3)24-37(41)25-31(39)4/h14-25H,5-13,26-27,40-41H2,1-4H3
InChIKeyIBLHHEVNPZLZMR-UHFFFAOYSA-N
MW546.84 g/mol
LogP9.78
Rot. Bonds14

About 4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline

4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline (PubChem CID 22920592) has the molecular formula C39H50N2 and a molecular weight of 546.84 g/mol. Its IUPAC name is 4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline.

Molecular Properties

Compound Name4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline
PubChem CID22920592
Molecular FormulaC39H50N2
Molecular Weight546.84 g/mol
Exact Mass546.40
IUPAC Name4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline
SMILESCc1cc(N)cc(C)c1Cc1ccc(CCCCCCCCCc2ccc(Cc3c(C)cc(N)cc3C)cc2)cc1
InChIInChI=1S/C39H50N2/c1-28-22-36(40)23-29(2)38(28)26-34-18-14-32(15-19-34)12-10-8-6-5-7-9-11-13-33-16-20-35(21-17-33)27-39-30(3)24-37(41)25-31(39)4/h14-25H,5-13,26-27,40-41H2,1-4H3
InChIKeyIBLHHEVNPZLZMR-UHFFFAOYSA-N
XLogP9.78
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline
CID 22919902
4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline
CID 22919557
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-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline
CID 18976897
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-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline
CID 22920596
4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline
CID 22919944
4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline
CID 22919470
4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline
CID 22920157
4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline
CID 139903302

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline?
The IUPAC name of 4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline (CID 22920592) is 4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline.
What is the SMILES notation for 4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline?
The canonical SMILES for 4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline is Cc1cc(N)cc(C)c1Cc1ccc(CCCCCCCCCc2ccc(Cc3c(C)cc(N)cc3C)cc2)cc1.
What is the InChIKey of 4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline?
The InChIKey is IBLHHEVNPZLZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2/c1-28-22-36(40)23-29(2)38(28)26-34-18-14-32(15-19-34)12-10-8-6-5-7-9-11-13-33-16-20-35(21-17-33)27-39-30(3)24-37(41)25-31(39)4/h14-25H,5-13,26-27,40-41H2,1-4H3.
What are the key properties of 4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline?
4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline has a molecular weight of 546.84 g/mol, XLogP of 9.78, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline is sourced from PubChem (CID 22920592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).