2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine

C14H20ClNO2 — CID 104666763

IUPAC2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine
SMILESCOc1cc(Cl)cc(CCN)c1OCC=C(C)C
InChIInChI=1S/C14H20ClNO2/c1-10(2)5-7-18-14-11(4-6-16)8-12(15)9-13(14)17-3/h5,8-9H,4,6-7,16H2,1-3H3
InChIKeyYXKQRJSSLBLJJU-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.19
Rot. Bonds6

About 2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine

2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine (PubChem CID 104666763) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine
PubChem CID104666763
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine
SMILESCOc1cc(Cl)cc(CCN)c1OCC=C(C)C
InChIInChI=1S/C14H20ClNO2/c1-10(2)5-7-18-14-11(4-6-16)8-12(15)9-13(14)17-3/h5,8-9H,4,6-7,16H2,1-3H3
InChIKeyYXKQRJSSLBLJJU-UHFFFAOYSA-N
XLogP3.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine
CID 104664190
2-[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]ethanamine
CID 104666878
2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine
CID 113438911
2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 104666826
2-[5-chloro-3-methoxy-2-[2-(3-methoxypropoxy)ethoxy]phenyl]ethanamine
CID 103181909
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-methyl-N-propan-2-ylacetamide
CID 104666718
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666924
butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate
CID 104666722
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 104666875
2-[3-bromo-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 61391911
2-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 63325800
2-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]ethanamine
CID 117430106

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine?
The IUPAC name of 2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine (CID 104666763) is 2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine?
The canonical SMILES for 2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine is COc1cc(Cl)cc(CCN)c1OCC=C(C)C.
What is the InChIKey of 2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine?
The InChIKey is YXKQRJSSLBLJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10(2)5-7-18-14-11(4-6-16)8-12(15)9-13(14)17-3/h5,8-9H,4,6-7,16H2,1-3H3.
What are the key properties of 2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine?
2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine has a molecular weight of 269.77 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine is sourced from PubChem (CID 104666763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).