N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline

C26H31NO3 — CID 54799862

IUPACN-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline
SMILESCC(C)(C)c1ccccc1OCCNc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C26H31NO3/c1-26(2,3)24-11-7-8-12-25(24)30-18-17-27-21-13-15-23(16-14-21)29-20-19-28-22-9-5-4-6-10-22/h4-16,27H,17-20H2,1-3H3
InChIKeyWIUPSWBZPONTGH-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.93
Rot. Bonds10

About N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline

N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline (PubChem CID 54799862) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline
PubChem CID54799862
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC NameN-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline
SMILESCC(C)(C)c1ccccc1OCCNc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C26H31NO3/c1-26(2,3)24-11-7-8-12-25(24)30-18-17-27-21-13-15-23(16-14-21)29-20-19-28-22-9-5-4-6-10-22/h4-16,27H,17-20H2,1-3H3
InChIKeyWIUPSWBZPONTGH-UHFFFAOYSA-N
XLogP5.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-tert-butylphenoxy)ethyl]-3-(2-ethoxyethoxy)aniline
CID 54802101
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800763
1-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzene
CID 63458032
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
4-methoxy-N-(2-phenoxyethyl)aniline
CID 39347663
N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799558
N-[2-(2-tert-butylphenoxy)ethyl]-2-methylpropan-2-amine
CID 54797243
N-[2-(2-chlorophenoxy)ethyl]-4-propoxyaniline
CID 54798999
4-butoxy-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 54799245
2-(2-tert-butylphenoxy)-N-ethylethanamine
CID 29015338
2-(2-tert-butylphenoxy)ethylcarbamic acid
CID 118869764

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline?
The IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline (CID 54799862) is N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline is CC(C)(C)c1ccccc1OCCNc1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline?
The InChIKey is WIUPSWBZPONTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-26(2,3)24-11-7-8-12-25(24)30-18-17-27-21-13-15-23(16-14-21)29-20-19-28-22-9-5-4-6-10-22/h4-16,27H,17-20H2,1-3H3.
What are the key properties of N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline?
N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline has a molecular weight of 405.54 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline is sourced from PubChem (CID 54799862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).