2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine

C21H28ClNO3 — CID 20985649

IUPAC2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine
SMILESCOc1cc(CCN)cc(Cl)c1OCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28ClNO3/c1-21(2,3)16-5-7-17(8-6-16)25-11-12-26-20-18(22)13-15(9-10-23)14-19(20)24-4/h5-8,13-14H,9-12,23H2,1-4H3
InChIKeyGFLCIHGMRVTLHC-UHFFFAOYSA-N
MW377.91 g/mol
LogP4.61
Rot. Bonds8

About 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine

2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine (PubChem CID 20985649) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine
PubChem CID20985649
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine
SMILESCOc1cc(CCN)cc(Cl)c1OCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28ClNO3/c1-21(2,3)16-5-7-17(8-6-16)25-11-12-26-20-18(22)13-15(9-10-23)14-19(20)24-4/h5-8,13-14H,9-12,23H2,1-4H3
InChIKeyGFLCIHGMRVTLHC-UHFFFAOYSA-N
XLogP4.61
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 54.61
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

2-[3-chloro-5-methoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]ethanamine
CID 22687055
2-[3-chloro-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]ethanamine
CID 22683993
2-[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]ethanamine
CID 20986329
2-[3-chloro-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxyphenyl]ethanamine
CID 22684363
[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20987890
2-[3-chloro-5-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]ethanamine
CID 62071864
[4-[2-(2-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methanamine
CID 22687256
methyl 2-[4-(2-aminoethyl)-2-chloro-6-methoxyphenoxy]acetate
CID 54931047
3-chloro-5-methoxy-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzaldehyde
CID 22683491
2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]ethanamine
CID 60906197
[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20991995
2-[3-chloro-5-methoxy-4-(2-methylpentoxy)phenyl]ethanamine
CID 55055676

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine?
The IUPAC name of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine (CID 20985649) is 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine is COc1cc(CCN)cc(Cl)c1OCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine?
The InChIKey is GFLCIHGMRVTLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO3/c1-21(2,3)16-5-7-17(8-6-16)25-11-12-26-20-18(22)13-15(9-10-23)14-19(20)24-4/h5-8,13-14H,9-12,23H2,1-4H3.
What are the key properties of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine?
2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine has a molecular weight of 377.91 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]ethanamine is sourced from PubChem (CID 20985649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).