3-methyl-5-prop-2-ynoxyaniline

C10H11NO — CID 123389382

IUPAC3-methyl-5-prop-2-ynoxyaniline
SMILESC#CCOc1cc(C)cc(N)c1
InChIInChI=1S/C10H11NO/c1-3-4-12-10-6-8(2)5-9(11)7-10/h1,5-7H,4,11H2,2H3
InChIKeyWYEDFWSTGVUKSM-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.59
Rot. Bonds2

About 3-methyl-5-prop-2-ynoxyaniline

3-methyl-5-prop-2-ynoxyaniline (PubChem CID 123389382) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-methyl-5-prop-2-ynoxyaniline.

Molecular Properties

Compound Name3-methyl-5-prop-2-ynoxyaniline
PubChem CID123389382
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-methyl-5-prop-2-ynoxyaniline
SMILESC#CCOc1cc(C)cc(N)c1
InChIInChI=1S/C10H11NO/c1-3-4-12-10-6-8(2)5-9(11)7-10/h1,5-7H,4,11H2,2H3
InChIKeyWYEDFWSTGVUKSM-UHFFFAOYSA-N
XLogP1.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-5-prop-2-ynoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-5-prop-2-ynoxyphenol
CID 87477485
3-ethoxy-5-methylaniline
CID 67863452
3-(methoxymethoxy)-5-methylaniline
CID 143853876
3-butoxy-5-methylaniline
CID 112648427
1-[6-(3,5-dimethylphenoxy)hexa-2,4-diynoxy]-3,5-dimethylbenzene
CID 142711855
3-(cyclohexylmethoxy)-5-methylaniline
CID 112648470
3-(3-methoxy-3-methylbutoxy)-5-methylaniline
CID 106664947
2-(3,5-diaminophenoxy)acetonitrile
CID 68837846
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
3,5-dimethylaniline;hydrofluoride
CID 158073989
3-[(2-fluorophenyl)methoxy]-5-methylaniline
CID 112648486
1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione
CID 155525964

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-prop-2-ynoxyaniline?
The IUPAC name of 3-methyl-5-prop-2-ynoxyaniline (CID 123389382) is 3-methyl-5-prop-2-ynoxyaniline.
What is the SMILES notation for 3-methyl-5-prop-2-ynoxyaniline?
The canonical SMILES for 3-methyl-5-prop-2-ynoxyaniline is C#CCOc1cc(C)cc(N)c1.
What is the InChIKey of 3-methyl-5-prop-2-ynoxyaniline?
The InChIKey is WYEDFWSTGVUKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-3-4-12-10-6-8(2)5-9(11)7-10/h1,5-7H,4,11H2,2H3.
What are the key properties of 3-methyl-5-prop-2-ynoxyaniline?
3-methyl-5-prop-2-ynoxyaniline has a molecular weight of 161.20 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-prop-2-ynoxyaniline is sourced from PubChem (CID 123389382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).