1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine

C13H19NO — CID 82077181

IUPAC1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine
SMILESC=C(C)COc1c(C)cccc1C(C)N
InChIInChI=1S/C13H19NO/c1-9(2)8-15-13-10(3)6-5-7-12(13)11(4)14/h5-7,11H,1,8,14H2,2-4H3
InChIKeyXYQGWSVNNXLOFE-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.97
Rot. Bonds4

About 1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine

1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine (PubChem CID 82077181) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine
PubChem CID82077181
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine
SMILESC=C(C)COc1c(C)cccc1C(C)N
InChIInChI=1S/C13H19NO/c1-9(2)8-15-13-10(3)6-5-7-12(13)11(4)14/h5-7,11H,1,8,14H2,2-4H3
InChIKeyXYQGWSVNNXLOFE-UHFFFAOYSA-N
XLogP2.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzene
CID 101178102
1-[3,5-dimethyl-4-(2-methylprop-2-enoxy)phenyl]propan-2-amine
CID 54930474
1-[3-methyl-2-[(3-methylphenyl)methoxy]phenyl]ethanamine
CID 82088753
1-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 60889792
N-methyl-1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]methanamine
CID 112608358
1-methyl-2-(2-methylprop-2-enoxy)benzene
CID 4157656
2-fluoro-1-methyl-3-(2-methylprop-2-enoxy)benzene
CID 103988421
2-[2-[1-[2-(2-hydroxyethoxy)-3-methylphenyl]propyl]-6-methylphenoxy]ethanol
CID 174987641
1,3-dimethyl-2-(2-methylidenebutoxy)benzene
CID 83056814
2-methyl-1-(5-methylnaphthalen-1-yl)butan-1-amine
CID 139609928
(1R)-1-[2-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 63366086
(1S)-1-[2-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 78933036

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine?
The IUPAC name of 1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine (CID 82077181) is 1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine?
The canonical SMILES for 1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine is C=C(C)COc1c(C)cccc1C(C)N.
What is the InChIKey of 1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine?
The InChIKey is XYQGWSVNNXLOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-9(2)8-15-13-10(3)6-5-7-12(13)11(4)14/h5-7,11H,1,8,14H2,2-4H3.
What are the key properties of 1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine?
1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine has a molecular weight of 205.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine is sourced from PubChem (CID 82077181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).