ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate

C18H29NO3 — CID 70696697

IUPACethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate
SMILESCCCNCc1ccccc1OCCCCCC(=O)OCC
InChIInChI=1S/C18H29NO3/c1-3-13-19-15-16-10-7-8-11-17(16)22-14-9-5-6-12-18(20)21-4-2/h7-8,10-11,19H,3-6,9,12-15H2,1-2H3
InChIKeyUKTGSRLOCGYAMC-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.69
Rot. Bonds12

About ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate

ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate (PubChem CID 70696697) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate
PubChem CID70696697
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nameethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate
SMILESCCCNCc1ccccc1OCCCCCC(=O)OCC
InChIInChI=1S/C18H29NO3/c1-3-13-19-15-16-10-7-8-11-17(16)22-14-9-5-6-12-18(20)21-4-2/h7-8,10-11,19H,3-6,9,12-15H2,1-2H3
InChIKeyUKTGSRLOCGYAMC-UHFFFAOYSA-N
XLogP3.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate?
The IUPAC name of ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate (CID 70696697) is ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate is CCCNCc1ccccc1OCCCCCC(=O)OCC.
What is the InChIKey of ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate?
The InChIKey is UKTGSRLOCGYAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-3-13-19-15-16-10-7-8-11-17(16)22-14-9-5-6-12-18(20)21-4-2/h7-8,10-11,19H,3-6,9,12-15H2,1-2H3.
What are the key properties of ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate?
ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate has a molecular weight of 307.43 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(propylaminomethyl)phenoxy]hexanoate is sourced from PubChem (CID 70696697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).