[3-(2-cyclopropylethynyl)phenyl]methanamine

C12H13N — CID 122242647

IUPAC[3-(2-cyclopropylethynyl)phenyl]methanamine
SMILESNCc1cccc(C#CC2CC2)c1
InChIInChI=1S/C12H13N/c13-9-12-3-1-2-11(8-12)7-6-10-4-5-10/h1-3,8,10H,4-5,9,13H2
InChIKeyIDBMMWNGMXIINX-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.91
Rot. Bonds1

About [3-(2-cyclopropylethynyl)phenyl]methanamine

[3-(2-cyclopropylethynyl)phenyl]methanamine (PubChem CID 122242647) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is [3-(2-cyclopropylethynyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(2-cyclopropylethynyl)phenyl]methanamine
PubChem CID122242647
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name[3-(2-cyclopropylethynyl)phenyl]methanamine
SMILESNCc1cccc(C#CC2CC2)c1
InChIInChI=1S/C12H13N/c13-9-12-3-1-2-11(8-12)7-6-10-4-5-10/h1-3,8,10H,4-5,9,13H2
InChIKeyIDBMMWNGMXIINX-UHFFFAOYSA-N
XLogP1.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-cyclopropylethynyl)phenyl]methanamine?
The IUPAC name of [3-(2-cyclopropylethynyl)phenyl]methanamine (CID 122242647) is [3-(2-cyclopropylethynyl)phenyl]methanamine.
What is the SMILES notation for [3-(2-cyclopropylethynyl)phenyl]methanamine?
The canonical SMILES for [3-(2-cyclopropylethynyl)phenyl]methanamine is NCc1cccc(C#CC2CC2)c1.
What is the InChIKey of [3-(2-cyclopropylethynyl)phenyl]methanamine?
The InChIKey is IDBMMWNGMXIINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c13-9-12-3-1-2-11(8-12)7-6-10-4-5-10/h1-3,8,10H,4-5,9,13H2.
What are the key properties of [3-(2-cyclopropylethynyl)phenyl]methanamine?
[3-(2-cyclopropylethynyl)phenyl]methanamine has a molecular weight of 171.24 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyclopropylethynyl)phenyl]methanamine is sourced from PubChem (CID 122242647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).