[2-(3-ethynylphenyl)cyclopropyl]methanamine

C12H13N — CID 75074269

IUPAC[2-(3-ethynylphenyl)cyclopropyl]methanamine
SMILESC#Cc1cccc(C2CC2CN)c1
InChIInChI=1S/C12H13N/c1-2-9-4-3-5-10(6-9)12-7-11(12)8-13/h1,3-6,11-12H,7-8,13H2
InChIKeyRCIAQMRKZLLLHU-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.73
Rot. Bonds2

About [2-(3-ethynylphenyl)cyclopropyl]methanamine

[2-(3-ethynylphenyl)cyclopropyl]methanamine (PubChem CID 75074269) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is [2-(3-ethynylphenyl)cyclopropyl]methanamine.

Molecular Properties

Compound Name[2-(3-ethynylphenyl)cyclopropyl]methanamine
PubChem CID75074269
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name[2-(3-ethynylphenyl)cyclopropyl]methanamine
SMILESC#Cc1cccc(C2CC2CN)c1
InChIInChI=1S/C12H13N/c1-2-9-4-3-5-10(6-9)12-7-11(12)8-13/h1,3-6,11-12H,7-8,13H2
InChIKeyRCIAQMRKZLLLHU-UHFFFAOYSA-N
XLogP1.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.73
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 [2-(3-ethynylphenyl)cyclopropyl]methanamine?
The IUPAC name of [2-(3-ethynylphenyl)cyclopropyl]methanamine (CID 75074269) is [2-(3-ethynylphenyl)cyclopropyl]methanamine.
What is the SMILES notation for [2-(3-ethynylphenyl)cyclopropyl]methanamine?
The canonical SMILES for [2-(3-ethynylphenyl)cyclopropyl]methanamine is C#Cc1cccc(C2CC2CN)c1.
What is the InChIKey of [2-(3-ethynylphenyl)cyclopropyl]methanamine?
The InChIKey is RCIAQMRKZLLLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-2-9-4-3-5-10(6-9)12-7-11(12)8-13/h1,3-6,11-12H,7-8,13H2.
What are the key properties of [2-(3-ethynylphenyl)cyclopropyl]methanamine?
[2-(3-ethynylphenyl)cyclopropyl]methanamine has a molecular weight of 171.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethynylphenyl)cyclopropyl]methanamine is sourced from PubChem (CID 75074269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).