4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline

C33H38N2 — CID 139903320

IUPAC4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline
SMILESCc1cc(CCc2ccc(Cc3ccc(CCc4cc(C)c(N)cc4C)cc3)cc2)c(C)cc1N
InChIInChI=1S/C33H38N2/c1-22-19-32(34)24(3)17-30(22)15-13-26-5-9-28(10-6-26)21-29-11-7-27(8-12-29)14-16-31-18-25(4)33(35)20-23(31)2/h5-12,17-20H,13-16,21,34-35H2,1-4H3
InChIKeyKYKMZCADSFQYFI-UHFFFAOYSA-N
MW462.68 g/mol
LogP7.25
Rot. Bonds8

About 4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline

4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline (PubChem CID 139903320) has the molecular formula C33H38N2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline.

Molecular Properties

Compound Name4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline
PubChem CID139903320
Molecular FormulaC33H38N2
Molecular Weight462.68 g/mol
Exact Mass462.30
IUPAC Name4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline
SMILESCc1cc(CCc2ccc(Cc3ccc(CCc4cc(C)c(N)cc4C)cc3)cc2)c(C)cc1N
InChIInChI=1S/C33H38N2/c1-22-19-32(34)24(3)17-30(22)15-13-26-5-9-28(10-6-26)21-29-11-7-27(8-12-29)14-16-31-18-25(4)33(35)20-23(31)2/h5-12,17-20H,13-16,21,34-35H2,1-4H3
InChIKeyKYKMZCADSFQYFI-UHFFFAOYSA-N
XLogP7.25
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 ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline?
The IUPAC name of 4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline (CID 139903320) is 4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline.
What is the SMILES notation for 4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline?
The canonical SMILES for 4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline is Cc1cc(CCc2ccc(Cc3ccc(CCc4cc(C)c(N)cc4C)cc3)cc2)c(C)cc1N.
What is the InChIKey of 4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline?
The InChIKey is KYKMZCADSFQYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2/c1-22-19-32(34)24(3)17-30(22)15-13-26-5-9-28(10-6-26)21-29-11-7-27(8-12-29)14-16-31-18-25(4)33(35)20-23(31)2/h5-12,17-20H,13-16,21,34-35H2,1-4H3.
What are the key properties of 4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline?
4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline has a molecular weight of 462.68 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-[2-(4-amino-2,5-dimethylphenyl)ethyl]phenyl]methyl]phenyl]ethyl]-2,5-dimethylaniline is sourced from PubChem (CID 139903320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).