3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine

C15H19NO — CID 114157743

IUPAC3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccccc1COCCC1CC1
InChIInChI=1S/C15H19NO/c16-10-3-6-14-4-1-2-5-15(14)12-17-11-9-13-7-8-13/h1-2,4-5,13H,7-12,16H2
InChIKeySCAVOBPCVANBAB-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.31
Rot. Bonds5

About 3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine

3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine (PubChem CID 114157743) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine
PubChem CID114157743
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccccc1COCCC1CC1
InChIInChI=1S/C15H19NO/c16-10-3-6-14-4-1-2-5-15(14)12-17-11-9-13-7-8-13/h1-2,4-5,13H,7-12,16H2
InChIKeySCAVOBPCVANBAB-UHFFFAOYSA-N
XLogP2.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine (CID 114157743) is 3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1ccccc1COCCC1CC1.
What is the InChIKey of 3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is SCAVOBPCVANBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c16-10-3-6-14-4-1-2-5-15(14)12-17-11-9-13-7-8-13/h1-2,4-5,13H,7-12,16H2.
What are the key properties of 3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine?
3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 229.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyclopropylethoxymethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 114157743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).