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

C27H33NO2 — CID 54801302

IUPACN-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
SMILESCC(C)(C)c1ccccc1OCCNc1ccccc1OCCCc1ccccc1
InChIInChI=1S/C27H33NO2/c1-27(2,3)23-15-7-9-17-25(23)30-21-19-28-24-16-8-10-18-26(24)29-20-11-14-22-12-5-4-6-13-22/h4-10,12-13,15-18,28H,11,14,19-21H2,1-3H3
InChIKeyHTINZWJLLINHNO-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.49
Rot. Bonds10

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

N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline (PubChem CID 54801302) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
PubChem CID54801302
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC NameN-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
SMILESCC(C)(C)c1ccccc1OCCNc1ccccc1OCCCc1ccccc1
InChIInChI=1S/C27H33NO2/c1-27(2,3)23-15-7-9-17-25(23)30-21-19-28-24-16-8-10-18-26(24)29-20-11-14-22-12-5-4-6-13-22/h4-10,12-13,15-18,28H,11,14,19-21H2,1-3H3
InChIKeyHTINZWJLLINHNO-UHFFFAOYSA-N
XLogP6.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.49
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-dimethylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
CID 54801441
2-tert-butyl-N-(3-phenylpropyl)aniline
CID 39366741
N-methyl-2-(3-phenylpropoxy)aniline
CID 54803384
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
CID 54801419
N-[2-(2-tert-butylphenoxy)ethyl]-2-methylpropan-2-amine
CID 54797243
2-(2-tert-butylphenoxy)ethylcarbamic acid
CID 118869764
N-[2-(2-tert-butylphenoxy)ethyl]-4-(2-phenoxyethoxy)aniline
CID 54799862
N-[[2-(2-phenylethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801323
2-(2-tert-butylphenoxy)-N-ethylethanamine
CID 29015338
2-(3-phenylpropoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54801329
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline
CID 54798140
N-[2-(2-methylphenoxy)ethyl]-4-(3-phenylpropoxy)aniline
CID 54801188

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline?
The IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline (CID 54801302) is N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline is CC(C)(C)c1ccccc1OCCNc1ccccc1OCCCc1ccccc1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline?
The InChIKey is HTINZWJLLINHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-27(2,3)23-15-7-9-17-25(23)30-21-19-28-24-16-8-10-18-26(24)29-20-11-14-22-12-5-4-6-13-22/h4-10,12-13,15-18,28H,11,14,19-21H2,1-3H3.
What are the key properties of N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline?
N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline has a molecular weight of 403.57 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline is sourced from PubChem (CID 54801302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).