1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one

C14H21NO3 — CID 171534658

IUPAC1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one
SMILESCOc1cc(C(=O)C(C)C)c(OC)cc1CCN
InChIInChI=1S/C14H21NO3/c1-9(2)14(16)11-8-12(17-3)10(5-6-15)7-13(11)18-4/h7-9H,5-6,15H2,1-4H3
InChIKeyQKWCVEDBFIYHDY-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.04
Rot. Bonds6

About 1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one

1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one (PubChem CID 171534658) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one
PubChem CID171534658
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one
SMILESCOc1cc(C(=O)C(C)C)c(OC)cc1CCN
InChIInChI=1S/C14H21NO3/c1-9(2)14(16)11-8-12(17-3)10(5-6-15)7-13(11)18-4/h7-9H,5-6,15H2,1-4H3
InChIKeyQKWCVEDBFIYHDY-UHFFFAOYSA-N
XLogP2.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
1-(4-ethyl-2,5-dimethoxyphenyl)-2-(methylamino)propan-1-one
CID 112514041
(2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
CID 129315431
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-2-methylbutan-1-one
CID 116915986
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpropan-1-one
CID 65439526
2-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]ethanamine
CID 117327151
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 162733833
2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534578
16-(4-acetyl-2,5-dimethoxyphenyl)hexadecanamide
CID 67855239

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one (CID 171534658) is 1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one is COc1cc(C(=O)C(C)C)c(OC)cc1CCN.
What is the InChIKey of 1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one?
The InChIKey is QKWCVEDBFIYHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)14(16)11-8-12(17-3)10(5-6-15)7-13(11)18-4/h7-9H,5-6,15H2,1-4H3.
What are the key properties of 1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one?
1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one has a molecular weight of 251.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one is sourced from PubChem (CID 171534658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).