[3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine

C21H29NO2 — CID 22687466

IUPAC[3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine
SMILESCCc1ccc(OCCOc2cccc(CN)c2)c(C(C)(C)C)c1
InChIInChI=1S/C21H29NO2/c1-5-16-9-10-20(19(14-16)21(2,3)4)24-12-11-23-18-8-6-7-17(13-18)15-22/h6-10,13-14H,5,11-12,15,22H2,1-4H3
InChIKeyYYWVKGRJEBSFCQ-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.46
Rot. Bonds7

About [3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine

[3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine (PubChem CID 22687466) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine
PubChem CID22687466
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name[3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine
SMILESCCc1ccc(OCCOc2cccc(CN)c2)c(C(C)(C)C)c1
InChIInChI=1S/C21H29NO2/c1-5-16-9-10-20(19(14-16)21(2,3)4)24-12-11-23-18-8-6-7-17(13-18)15-22/h6-10,13-14H,5,11-12,15,22H2,1-4H3
InChIKeyYYWVKGRJEBSFCQ-UHFFFAOYSA-N
XLogP4.46
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.46
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

[4-[2-(3-ethylphenoxy)ethoxy]phenyl]methanamine
CID 43254277
[4-[3-(3-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254285
[2-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]-4-methoxyphenyl]methanamine
CID 20987975
2-[4-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]-3-methoxyphenyl]ethanamine
CID 20984719
2-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]benzaldehyde
CID 20988456
[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 167192586
1-[2-(3-ethylphenoxy)ethoxy]-2-methylpropan-2-amine
CID 82354124
N-[2-(2-tert-butyl-4-ethylphenoxy)ethyl]-2-methylpropan-2-amine
CID 63476113
[3-[2-(4-bromo-2-fluorophenoxy)ethoxy]phenyl]methanamine
CID 43531314
[3-[2-(2-fluoro-5-methylphenoxy)ethoxy]phenyl]methanamine
CID 64854022
6-[(2-tert-butyl-4-ethylphenoxy)methyl]pyridin-2-amine
CID 79234211
[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20989430

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine?
The IUPAC name of [3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine (CID 22687466) is [3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine.
What is the SMILES notation for [3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine?
The canonical SMILES for [3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine is CCc1ccc(OCCOc2cccc(CN)c2)c(C(C)(C)C)c1.
What is the InChIKey of [3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine?
The InChIKey is YYWVKGRJEBSFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-5-16-9-10-20(19(14-16)21(2,3)4)24-12-11-23-18-8-6-7-17(13-18)15-22/h6-10,13-14H,5,11-12,15,22H2,1-4H3.
What are the key properties of [3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine?
[3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine has a molecular weight of 327.47 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine is sourced from PubChem (CID 22687466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).