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

C29H37NO2 — CID 54801603

IUPACN-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline
SMILESCC(C)(C)c1ccc(OCCNc2cccc(OCc3ccccc3)c2)c(C(C)(C)C)c1
InChIInChI=1S/C29H37NO2/c1-28(2,3)23-15-16-27(26(19-23)29(4,5)6)31-18-17-30-24-13-10-14-25(20-24)32-21-22-11-8-7-9-12-22/h7-16,19-20,30H,17-18,21H2,1-6H3
InChIKeyWPWVNIKKQDAXBA-UHFFFAOYSA-N
MW431.62 g/mol
LogP7.35
Rot. Bonds8

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

N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline (PubChem CID 54801603) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline.

Molecular Properties

Compound NameN-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline
PubChem CID54801603
Molecular FormulaC29H37NO2
Molecular Weight431.62 g/mol
Exact Mass431.28
IUPAC NameN-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline
SMILESCC(C)(C)c1ccc(OCCNc2cccc(OCc3ccccc3)c2)c(C(C)(C)C)c1
InChIInChI=1S/C29H37NO2/c1-28(2,3)23-15-16-27(26(19-23)29(4,5)6)31-18-17-30-24-13-10-14-25(20-24)32-21-22-11-8-7-9-12-22/h7-16,19-20,30H,17-18,21H2,1-6H3
InChIKeyWPWVNIKKQDAXBA-UHFFFAOYSA-N
XLogP7.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800763
N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800772
N-[2-(3,5-dimethylphenoxy)ethyl]-3-phenylmethoxyaniline
CID 54801279
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline
CID 54798140
N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-ethoxyethoxy)aniline
CID 54802101
N-tert-butyl-3-phenylmethoxyaniline
CID 58745609
N-benzyl-3-phenylmethoxyaniline
CID 54801332
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
CID 54798275
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline
CID 54800070
N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline
CID 54803038
N-[2-(2,5-dimethylphenoxy)ethyl]-3-(2-phenylethoxy)aniline
CID 54802531
(3-phenylmethoxyphenyl)hydrazine;hydrochloride
CID 12891839

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline?
The IUPAC name of N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline (CID 54801603) is N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline.
What is the SMILES notation for N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline?
The canonical SMILES for N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline is CC(C)(C)c1ccc(OCCNc2cccc(OCc3ccccc3)c2)c(C(C)(C)C)c1.
What is the InChIKey of N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline?
The InChIKey is WPWVNIKKQDAXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO2/c1-28(2,3)23-15-16-27(26(19-23)29(4,5)6)31-18-17-30-24-13-10-14-25(20-24)32-21-22-11-8-7-9-12-22/h7-16,19-20,30H,17-18,21H2,1-6H3.
What are the key properties of N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline?
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline has a molecular weight of 431.62 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline is sourced from PubChem (CID 54801603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).