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

C33H38N2 — CID 22919557

IUPAC4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline
SMILESCc1cc(N)cc(C)c1Cc1ccc(CCCc2ccc(Cc3c(C)cc(N)cc3C)cc2)cc1
InChIInChI=1S/C33H38N2/c1-22-16-30(34)17-23(2)32(22)20-28-12-8-26(9-13-28)6-5-7-27-10-14-29(15-11-27)21-33-24(3)18-31(35)19-25(33)4/h8-19H,5-7,20-21,34-35H2,1-4H3
InChIKeyDQXWXPBVTITLGD-UHFFFAOYSA-N
MW462.68 g/mol
LogP7.44
Rot. Bonds8

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

4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline (PubChem CID 22919557) has the molecular formula C33H38N2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline.

Molecular Properties

Compound Name4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline
PubChem CID22919557
Molecular FormulaC33H38N2
Molecular Weight462.68 g/mol
Exact Mass462.30
IUPAC Name4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline
SMILESCc1cc(N)cc(C)c1Cc1ccc(CCCc2ccc(Cc3c(C)cc(N)cc3C)cc2)cc1
InChIInChI=1S/C33H38N2/c1-22-16-30(34)17-23(2)32(22)20-28-12-8-26(9-13-28)6-5-7-27-10-14-29(15-11-27)21-33-24(3)18-31(35)19-25(33)4/h8-19H,5-7,20-21,34-35H2,1-4H3
InChIKeyDQXWXPBVTITLGD-UHFFFAOYSA-N
XLogP7.44
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[7-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3,5-dimethylaniline
CID 22919902
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-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline
CID 139903339
4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline
CID 22920157
4-[[4-[10-[4-[(4-aminophenyl)methyl]-2,3,5,6-tetramethylphenyl]decyl]-2,3,5,6-tetramethylphenyl]methyl]aniline
CID 22919470

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline?
The IUPAC name of 4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline (CID 22919557) is 4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline.
What is the SMILES notation for 4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline?
The canonical SMILES for 4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline is Cc1cc(N)cc(C)c1Cc1ccc(CCCc2ccc(Cc3c(C)cc(N)cc3C)cc2)cc1.
What is the InChIKey of 4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline?
The InChIKey is DQXWXPBVTITLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2/c1-22-16-30(34)17-23(2)32(22)20-28-12-8-26(9-13-28)6-5-7-27-10-14-29(15-11-27)21-33-24(3)18-31(35)19-25(33)4/h8-19H,5-7,20-21,34-35H2,1-4H3.
What are the key properties of 4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline?
4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline has a molecular weight of 462.68 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[4-[(4-amino-2,6-dimethylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3,5-dimethylaniline is sourced from PubChem (CID 22919557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).