4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline

C37H46N2 — CID 22919902

IUPAC4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline
SMILESCc1cc(N)cc(C)c1Cc1ccc(CCCCCCCc2ccc(Cc3c(C)cc(N)cc3C)cc2)cc1
InChIInChI=1S/C37H46N2/c1-26-20-34(38)21-27(2)36(26)24-32-16-12-30(13-17-32)10-8-6-5-7-9-11-31-14-18-33(19-15-31)25-37-28(3)22-35(39)23-29(37)4/h12-23H,5-11,24-25,38-39H2,1-4H3
InChIKeyXAYPJHJDRWTWCF-UHFFFAOYSA-N
MW518.79 g/mol
LogP9.00
Rot. Bonds12

About 4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline

4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline (PubChem CID 22919902) has the molecular formula C37H46N2 and a molecular weight of 518.79 g/mol. Its IUPAC name is 4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline.

Molecular Properties

Compound Name4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline
PubChem CID22919902
Molecular FormulaC37H46N2
Molecular Weight518.79 g/mol
Exact Mass518.37
IUPAC Name4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline
SMILESCc1cc(N)cc(C)c1Cc1ccc(CCCCCCCc2ccc(Cc3c(C)cc(N)cc3C)cc2)cc1
InChIInChI=1S/C37H46N2/c1-26-20-34(38)21-27(2)36(26)24-32-16-12-30(13-17-32)10-8-6-5-7-9-11-31-14-18-33(19-15-31)25-37-28(3)22-35(39)23-29(37)4/h12-23H,5-11,24-25,38-39H2,1-4H3
InChIKeyXAYPJHJDRWTWCF-UHFFFAOYSA-N
XLogP9.00
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 59.00
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-[9-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]nonyl]phenyl]methyl]-3,5-dimethylaniline
CID 22920592
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-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline?
The IUPAC name of 4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline (CID 22919902) is 4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline.
What is the SMILES notation for 4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline?
The canonical SMILES for 4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline is Cc1cc(N)cc(C)c1Cc1ccc(CCCCCCCc2ccc(Cc3c(C)cc(N)cc3C)cc2)cc1.
What is the InChIKey of 4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline?
The InChIKey is XAYPJHJDRWTWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2/c1-26-20-34(38)21-27(2)36(26)24-32-16-12-30(13-17-32)10-8-6-5-7-9-11-31-14-18-33(19-15-31)25-37-28(3)22-35(39)23-29(37)4/h12-23H,5-11,24-25,38-39H2,1-4H3.
What are the key properties of 4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline?
4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline has a molecular weight of 518.79 g/mol, XLogP of 9.00, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline is sourced from PubChem (CID 22919902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).