N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline

C26H31NO3 — CID 54800772

IUPACN-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
SMILESCC(C)(C)c1ccccc1OCCNc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C26H31NO3/c1-26(2,3)24-14-7-8-15-25(24)30-17-16-27-21-10-9-13-23(20-21)29-19-18-28-22-11-5-4-6-12-22/h4-15,20,27H,16-19H2,1-3H3
InChIKeyZTWVCDNGFUPHKV-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.93
Rot. Bonds10

About N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline

N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline (PubChem CID 54800772) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
PubChem CID54800772
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC NameN-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
SMILESCC(C)(C)c1ccccc1OCCNc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C26H31NO3/c1-26(2,3)24-14-7-8-15-25(24)30-17-16-27-21-10-9-13-23(20-21)29-19-18-28-22-11-5-4-6-12-22/h4-15,20,27H,16-19H2,1-3H3
InChIKeyZTWVCDNGFUPHKV-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
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]-3-phenylmethoxyaniline
CID 54801603
3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid
CID 20992972
N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline
CID 54803038
3-N,3-N-dimethyl-1-N-(2-phenoxyethyl)benzene-1,3-diamine
CID 115377712
N-[2-(2-chlorophenoxy)ethyl]-3-(2-ethoxyethoxy)aniline
CID 54802134
3-(2-methoxyethoxy)-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54803079
3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54800729
N-[2-(2-tert-butylphenoxy)ethyl]-2-methylpropan-2-amine
CID 54797243

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline?
The IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline (CID 54800772) is N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline is CC(C)(C)c1ccccc1OCCNc1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline?
The InChIKey is ZTWVCDNGFUPHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-26(2,3)24-14-7-8-15-25(24)30-17-16-27-21-10-9-13-23(20-21)29-19-18-28-22-11-5-4-6-12-22/h4-15,20,27H,16-19H2,1-3H3.
What are the key properties of N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline?
N-[2-(2-tert-butylphenoxy)ethyl]-3-(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]-3-(2-phenoxyethoxy)aniline is sourced from PubChem (CID 54800772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).