2-(3-methoxyprop-1-ynyl)aniline

C10H11NO — CID 595179

IUPAC2-(3-methoxyprop-1-ynyl)aniline
SMILESCOCC#Cc1ccccc1N
InChIInChI=1S/C10H11NO/c1-12-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,8,11H2,1H3
InChIKeyCOEXIWUQQKISAJ-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.27
Rot. Bonds1

About 2-(3-methoxyprop-1-ynyl)aniline

2-(3-methoxyprop-1-ynyl)aniline (PubChem CID 595179) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-(3-methoxyprop-1-ynyl)aniline.

Molecular Properties

Compound Name2-(3-methoxyprop-1-ynyl)aniline
PubChem CID595179
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-(3-methoxyprop-1-ynyl)aniline
SMILESCOCC#Cc1ccccc1N
InChIInChI=1S/C10H11NO/c1-12-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,8,11H2,1H3
InChIKeyCOEXIWUQQKISAJ-UHFFFAOYSA-N
XLogP1.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyprop-1-ynyl)aniline?
The IUPAC name of 2-(3-methoxyprop-1-ynyl)aniline (CID 595179) is 2-(3-methoxyprop-1-ynyl)aniline.
What is the SMILES notation for 2-(3-methoxyprop-1-ynyl)aniline?
The canonical SMILES for 2-(3-methoxyprop-1-ynyl)aniline is COCC#Cc1ccccc1N.
What is the InChIKey of 2-(3-methoxyprop-1-ynyl)aniline?
The InChIKey is COEXIWUQQKISAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-12-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,8,11H2,1H3.
What are the key properties of 2-(3-methoxyprop-1-ynyl)aniline?
2-(3-methoxyprop-1-ynyl)aniline has a molecular weight of 161.20 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyprop-1-ynyl)aniline is sourced from PubChem (CID 595179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).