N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline

C30H39NO3 — CID 54800763

IUPACN-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
SMILESCC(C)(C)c1ccc(OCCNc2cccc(OCCOc3ccccc3)c2)c(C(C)(C)C)c1
InChIInChI=1S/C30H39NO3/c1-29(2,3)23-15-16-28(27(21-23)30(4,5)6)34-18-17-31-24-11-10-14-26(22-24)33-20-19-32-25-12-8-7-9-13-25/h7-16,21-22,31H,17-20H2,1-6H3
InChIKeyRPVFQQCZSZYIAX-UHFFFAOYSA-N
MW461.65 g/mol
LogP7.23
Rot. Bonds10

About N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline

N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline (PubChem CID 54800763) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline.

Molecular Properties

Compound NameN-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
PubChem CID54800763
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC NameN-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
SMILESCC(C)(C)c1ccc(OCCNc2cccc(OCCOc3ccccc3)c2)c(C(C)(C)C)c1
InChIInChI=1S/C30H39NO3/c1-29(2,3)23-15-16-28(27(21-23)30(4,5)6)34-18-17-31-24-11-10-14-26(22-24)33-20-19-32-25-12-8-7-9-13-25/h7-16,21-22,31H,17-20H2,1-6H3
InChIKeyRPVFQQCZSZYIAX-UHFFFAOYSA-N
XLogP7.23
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800772
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline
CID 54801603
N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-ethoxyethoxy)aniline
CID 54802101
N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline
CID 54803038
N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline
CID 54799862
N-[2-(4-methylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800838
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline
CID 54798140
2-(2,4-ditert-butylphenoxy)-N-(3-propoxyphenyl)acetamide
CID 17096794
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
CID 54798275
3-N,3-N-dimethyl-1-N-(2-phenoxyethyl)benzene-1,3-diamine
CID 115377712
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline
CID 54800070
N-[2-(2-chlorophenoxy)ethyl]-3-(2-ethoxyethoxy)aniline
CID 54802134

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline?
The IUPAC name of N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline (CID 54800763) is N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline.
What is the SMILES notation for N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline?
The canonical SMILES for N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline is CC(C)(C)c1ccc(OCCNc2cccc(OCCOc3ccccc3)c2)c(C(C)(C)C)c1.
What is the InChIKey of N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline?
The InChIKey is RPVFQQCZSZYIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO3/c1-29(2,3)23-15-16-28(27(21-23)30(4,5)6)34-18-17-31-24-11-10-14-26(22-24)33-20-19-32-25-12-8-7-9-13-25/h7-16,21-22,31H,17-20H2,1-6H3.
What are the key properties of N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline?
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline has a molecular weight of 461.65 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline is sourced from PubChem (CID 54800763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).