N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline

C21H29NO3 — CID 54803038

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H29NO3/c1-21(2,3)17-8-10-19(11-9-17)24-13-12-22-18-6-5-7-20(16-18)25-15-14-23-4/h5-11,16,22H,12-15H2,1-4H3
InChIKeyGCPRXNFMTIPEIN-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.50
Rot. Bonds9

About N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline

N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline (PubChem CID 54803038) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline
PubChem CID54803038
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H29NO3/c1-21(2,3)17-8-10-19(11-9-17)24-13-12-22-18-6-5-7-20(16-18)25-15-14-23-4/h5-11,16,22H,12-15H2,1-4H3
InChIKeyGCPRXNFMTIPEIN-UHFFFAOYSA-N
XLogP4.50
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.50
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

3-(2-methoxyethoxy)-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54803079
N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
CID 54803138
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800763
N-[2-(4-methylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800838
N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800772
N-hexyl-3-(2-methoxyethoxy)aniline
CID 54803081
N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]-3-propan-2-yloxyaniline
CID 54802909
N-[2-(4-methoxyphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802827
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981
N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
CID 63490147
3-tert-butyl-N-[2-[3-(2-methoxyethoxy)phenyl]-2-methylpropyl]aniline
CID 167076442
N-(cyclopropylmethyl)-3-(2-methoxyethoxy)aniline
CID 54803051

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline (CID 54803038) is N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline is COCCOc1cccc(NCCOc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline?
The InChIKey is GCPRXNFMTIPEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-21(2,3)17-8-10-19(11-9-17)24-13-12-22-18-6-5-7-20(16-18)25-15-14-23-4/h5-11,16,22H,12-15H2,1-4H3.
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline?
N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline has a molecular weight of 343.47 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline is sourced from PubChem (CID 54803038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).