2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride

C12H16ClNO2 — CID 76967015

IUPAC2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride
SMILESC#Cc1cc(OC)c(CCN)cc1OC.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2;/h1,7-8H,5-6,13H2,2-3H3;1H
InChIKeyAKGLSSGVCLTMIM-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.61
Rot. Bonds4

About 2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride

2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride (PubChem CID 76967015) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride
PubChem CID76967015
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride
SMILESC#Cc1cc(OC)c(CCN)cc1OC.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2;/h1,7-8H,5-6,13H2,2-3H3;1H
InChIKeyAKGLSSGVCLTMIM-UHFFFAOYSA-N
XLogP1.61
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.61
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-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine
CID 171652322
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
CID 169149320
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
2-[2-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]ethanamine
CID 146368634
2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine
CID 169149409
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534553
2-[4-(2-fluoroethenyl)-2,5-dimethoxyphenyl]ethanamine;hydrochloride
CID 174237959
2-(5-fluoro-2-methoxy-4-methylphenyl)ethanamine
CID 55254656
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 169149410

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of 2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride (CID 76967015) is 2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for 2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride is C#Cc1cc(OC)c(CCN)cc1OC.Cl.
What is the InChIKey of 2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride?
The InChIKey is AKGLSSGVCLTMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2;/h1,7-8H,5-6,13H2,2-3H3;1H.
What are the key properties of 2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride?
2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 76967015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).