4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline

C35H42N2 — CID 22920157

IUPAC4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline
SMILESCc1cc(CCCCCCCc2ccc(Cc3ccc(N)cc3)c(C)c2)ccc1Cc1ccc(N)cc1
InChIInChI=1S/C35H42N2/c1-26-22-28(10-16-32(26)24-30-12-18-34(36)19-13-30)8-6-4-3-5-7-9-29-11-17-33(27(2)23-29)25-31-14-20-35(37)21-15-31/h10-23H,3-9,24-25,36-37H2,1-2H3
InChIKeySQAJLLOBBJEAJW-UHFFFAOYSA-N
MW490.74 g/mol
LogP8.39
Rot. Bonds12

About 4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline

4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline (PubChem CID 22920157) has the molecular formula C35H42N2 and a molecular weight of 490.74 g/mol. Its IUPAC name is 4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline
PubChem CID22920157
Molecular FormulaC35H42N2
Molecular Weight490.74 g/mol
Exact Mass490.33
IUPAC Name4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline
SMILESCc1cc(CCCCCCCc2ccc(Cc3ccc(N)cc3)c(C)c2)ccc1Cc1ccc(N)cc1
InChIInChI=1S/C35H42N2/c1-26-22-28(10-16-32(26)24-30-12-18-34(36)19-13-30)8-6-4-3-5-7-9-29-11-17-33(27(2)23-29)25-31-14-20-35(37)21-15-31/h10-23H,3-9,24-25,36-37H2,1-2H3
InChIKeySQAJLLOBBJEAJW-UHFFFAOYSA-N
XLogP8.39
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 58.39
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-[17-[4-[(4-amino-2-methylphenyl)methyl]phenyl]heptadecyl]phenyl]methyl]-3-methylaniline
CID 18976897
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-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-methylphenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]aniline
CID 22920657
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
CID 18976911
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-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline
CID 139903339
4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline
CID 22920577
4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline
CID 22920489
4-[[4-[15-[4-[(4-aminophenyl)methyl]-3-propylphenyl]pentadecyl]-2-propylphenyl]methyl]aniline
CID 22920262
4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline
CID 22919636

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline?
The IUPAC name of 4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline (CID 22920157) is 4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline is Cc1cc(CCCCCCCc2ccc(Cc3ccc(N)cc3)c(C)c2)ccc1Cc1ccc(N)cc1.
What is the InChIKey of 4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline?
The InChIKey is SQAJLLOBBJEAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2/c1-26-22-28(10-16-32(26)24-30-12-18-34(36)19-13-30)8-6-4-3-5-7-9-29-11-17-33(27(2)23-29)25-31-14-20-35(37)21-15-31/h10-23H,3-9,24-25,36-37H2,1-2H3.
What are the key properties of 4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline?
4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline has a molecular weight of 490.74 g/mol, XLogP of 8.39, 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-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline is sourced from PubChem (CID 22920157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).