4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline

C44H60N2 — CID 22919944

IUPAC4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline
SMILESCc1cc(Cc2ccc(CCCCCCCCCCCCCCCCc3ccc(Cc4ccc(N)c(C)c4)cc3)cc2)ccc1N
InChIInChI=1S/C44H60N2/c1-35-31-41(27-29-43(35)45)33-39-23-19-37(20-24-39)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-38-21-25-40(26-22-38)34-42-28-30-44(46)36(2)32-42/h19-32H,3-18,33-34,45-46H2,1-2H3
InChIKeyJXSLIVKQWOYQTA-UHFFFAOYSA-N
MW616.98 g/mol
LogP11.90
Rot. Bonds21

About 4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline

4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline (PubChem CID 22919944) has the molecular formula C44H60N2 and a molecular weight of 616.98 g/mol. Its IUPAC name is 4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline
PubChem CID22919944
Molecular FormulaC44H60N2
Molecular Weight616.98 g/mol
Exact Mass616.48
IUPAC Name4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline
SMILESCc1cc(Cc2ccc(CCCCCCCCCCCCCCCCc3ccc(Cc4ccc(N)c(C)c4)cc3)cc2)ccc1N
InChIInChI=1S/C44H60N2/c1-35-31-41(27-29-43(35)45)33-39-23-19-37(20-24-39)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-38-21-25-40(26-22-38)34-42-28-30-44(46)36(2)32-42/h19-32H,3-18,33-34,45-46H2,1-2H3
InChIKeyJXSLIVKQWOYQTA-UHFFFAOYSA-N
XLogP11.90
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.98
LogP ≤ 511.90
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'}

Analyze 4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline
CID 22920596
4-[2-[4-[5-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]pentyl]phenyl]ethyl]-2-methylaniline
CID 139903302
4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline;azane
CID 155059275
4-heptyl-2-methylaniline
CID 23348805
4-[2-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]ethyl]-2-methylaniline
CID 68660073
4-[[4-[11-[4-[(4-amino-3-heptylphenyl)methyl]phenyl]undecyl]phenyl]methyl]-2-heptylaniline
CID 22921098
4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline
CID 22919045
4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline
CID 22919570
4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline
CID 22920280
4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline
CID 22921018
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline?
The IUPAC name of 4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline (CID 22919944) is 4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline.
What is the SMILES notation for 4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline?
The canonical SMILES for 4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline is Cc1cc(Cc2ccc(CCCCCCCCCCCCCCCCc3ccc(Cc4ccc(N)c(C)c4)cc3)cc2)ccc1N.
What is the InChIKey of 4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline?
The InChIKey is JXSLIVKQWOYQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N2/c1-35-31-41(27-29-43(35)45)33-39-23-19-37(20-24-39)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-38-21-25-40(26-22-38)34-42-28-30-44(46)36(2)32-42/h19-32H,3-18,33-34,45-46H2,1-2H3.
What are the key properties of 4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline?
4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline has a molecular weight of 616.98 g/mol, XLogP of 11.90, 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-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 22919944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).