2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine

C13H17NO2 — CID 171652322

IUPAC2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine
SMILESCC#Cc1cc(OC)c(CCN)cc1OC
InChIInChI=1S/C13H17NO2/c1-4-5-10-8-13(16-3)11(6-7-14)9-12(10)15-2/h8-9H,6-7,14H2,1-3H3
InChIKeyHWCIEWOPHKFODW-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.58
Rot. Bonds4

About 2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine

2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine (PubChem CID 171652322) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine
PubChem CID171652322
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine
SMILESCC#Cc1cc(OC)c(CCN)cc1OC
InChIInChI=1S/C13H17NO2/c1-4-5-10-8-13(16-3)11(6-7-14)9-12(10)15-2/h8-9H,6-7,14H2,1-3H3
InChIKeyHWCIEWOPHKFODW-UHFFFAOYSA-N
XLogP1.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.58
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-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride
CID 76967015
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene
CID 90345827
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
2-(5-fluoro-2-methoxy-4-methylphenyl)ethanamine
CID 55254656
2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
CID 169149320
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
2-(4-chloro-5-fluoro-2-methoxyphenyl)ethanamine
CID 83881713
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534553
2-[3,4,5-trimethoxy-2-(2-trimethylsilylethynyl)phenyl]ethanamine
CID 171919993
2-[4-(2-fluoroethenyl)-2,5-dimethoxyphenyl]ethanamine;hydrochloride
CID 174237959

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine?
The IUPAC name of 2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine (CID 171652322) is 2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine.
What is the SMILES notation for 2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine?
The canonical SMILES for 2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine is CC#Cc1cc(OC)c(CCN)cc1OC.
What is the InChIKey of 2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine?
The InChIKey is HWCIEWOPHKFODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-5-10-8-13(16-3)11(6-7-14)9-12(10)15-2/h8-9H,6-7,14H2,1-3H3.
What are the key properties of 2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine?
2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine has a molecular weight of 219.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine is sourced from PubChem (CID 171652322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).