prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate

C14H17NO3 — CID 82534084

IUPACprop-2-ynyl 3-(3-aminopropoxymethyl)benzoate
SMILESC#CCOC(=O)c1cccc(COCCCN)c1
InChIInChI=1S/C14H17NO3/c1-2-8-18-14(16)13-6-3-5-12(10-13)11-17-9-4-7-15/h1,3,5-6,10H,4,7-9,11,15H2
InChIKeySGGNVWVONRUPNS-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.34
Rot. Bonds7

About prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate

prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate (PubChem CID 82534084) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-(3-aminopropoxymethyl)benzoate
PubChem CID82534084
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameprop-2-ynyl 3-(3-aminopropoxymethyl)benzoate
SMILESC#CCOC(=O)c1cccc(COCCCN)c1
InChIInChI=1S/C14H17NO3/c1-2-8-18-14(16)13-6-3-5-12(10-13)11-17-9-4-7-15/h1,3,5-6,10H,4,7-9,11,15H2
InChIKeySGGNVWVONRUPNS-UHFFFAOYSA-N
XLogP1.34
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate?
The IUPAC name of prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate (CID 82534084) is prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate.
What is the SMILES notation for prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate?
The canonical SMILES for prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate is C#CCOC(=O)c1cccc(COCCCN)c1.
What is the InChIKey of prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate?
The InChIKey is SGGNVWVONRUPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-8-18-14(16)13-6-3-5-12(10-13)11-17-9-4-7-15/h1,3,5-6,10H,4,7-9,11,15H2.
What are the key properties of prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate?
prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate has a molecular weight of 247.29 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-(3-aminopropoxymethyl)benzoate is sourced from PubChem (CID 82534084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).