2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine

C13H16ClNO2 — CID 113438911

IUPAC2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine
SMILESCC#CCOc1c(CCN)cc(Cl)cc1OC
InChIInChI=1S/C13H16ClNO2/c1-3-4-7-17-13-10(5-6-15)8-11(14)9-12(13)16-2/h8-9H,5-7,15H2,1-2H3
InChIKeyVJUDVOAXSROGLG-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.25
Rot. Bonds5

About 2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine

2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine (PubChem CID 113438911) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine
PubChem CID113438911
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine
SMILESCC#CCOc1c(CCN)cc(Cl)cc1OC
InChIInChI=1S/C13H16ClNO2/c1-3-4-7-17-13-10(5-6-15)8-11(14)9-12(13)16-2/h8-9H,5-7,15H2,1-2H3
InChIKeyVJUDVOAXSROGLG-UHFFFAOYSA-N
XLogP2.25
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine
CID 104664143
2-[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]ethanamine
CID 104666878
2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 104666763
2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 104666826
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
CID 104664287
2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine
CID 62310802
2-[5-chloro-3-methoxy-2-[2-(3-methoxypropoxy)ethoxy]phenyl]ethanamine
CID 103181909
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666924
1-but-2-ynoxy-4-chloro-2-methoxybenzene
CID 131198166
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-(2-cyanoethyl)acetamide
CID 104666875
butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate
CID 104666722

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine?
The IUPAC name of 2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine (CID 113438911) is 2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine?
The canonical SMILES for 2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine is CC#CCOc1c(CCN)cc(Cl)cc1OC.
What is the InChIKey of 2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine?
The InChIKey is VJUDVOAXSROGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-3-4-7-17-13-10(5-6-15)8-11(14)9-12(13)16-2/h8-9H,5-7,15H2,1-2H3.
What are the key properties of 2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine?
2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine has a molecular weight of 253.73 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine is sourced from PubChem (CID 113438911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).