1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine

C13H17NO — CID 63326075

IUPAC1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine
SMILESC#CCOc1ccc(C)cc1CC(C)N
InChIInChI=1S/C13H17NO/c1-4-7-15-13-6-5-10(2)8-12(13)9-11(3)14/h1,5-6,8,11H,7,9,14H2,2-3H3
InChIKeyXBWYUBOEMXAVAO-UHFFFAOYSA-N
MW203.28 g/mol
LogP1.90
Rot. Bonds4

About 1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine

1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine (PubChem CID 63326075) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine
PubChem CID63326075
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine
SMILESC#CCOc1ccc(C)cc1CC(C)N
InChIInChI=1S/C13H17NO/c1-4-7-15-13-6-5-10(2)8-12(13)9-11(3)14/h1,5-6,8,11H,7,9,14H2,2-3H3
InChIKeyXBWYUBOEMXAVAO-UHFFFAOYSA-N
XLogP1.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile
CID 63326461
1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine
CID 60907451
1-(5-methyl-2-prop-2-ynoxyphenyl)ethanamine
CID 60889989
1-[2-(methoxymethoxy)-5-methylphenyl]propan-2-amine
CID 65364966
1-[5-methyl-2-(3-methylbutoxy)phenyl]propan-2-amine
CID 55200535
1-[2-[(3,5-dimethylphenyl)methoxy]-5-methylphenyl]propan-2-amine
CID 63325862
1-[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]propan-2-amine
CID 63326375
1-ethoxy-4-methyl-2-(2-methylbut-3-ynyl)benzene
CID 83933680
ethyl 2-[2-(2-aminopropyl)-4-methylphenoxy]acetate
CID 63326114
1-[2-(cyclobutylmethoxy)-5-methylphenyl]propan-2-amine
CID 65459757
N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 63323347
1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine
CID 63326330

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine?
The IUPAC name of 1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine (CID 63326075) is 1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine is C#CCOc1ccc(C)cc1CC(C)N.
What is the InChIKey of 1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine?
The InChIKey is XBWYUBOEMXAVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-7-15-13-6-5-10(2)8-12(13)9-11(3)14/h1,5-6,8,11H,7,9,14H2,2-3H3.
What are the key properties of 1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine?
1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine has a molecular weight of 203.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-prop-2-ynoxyphenyl)propan-2-amine is sourced from PubChem (CID 63326075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).