ethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate

C18H29NO3 — CID 70686298

IUPACethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccccc1CNC(C)C
InChIInChI=1S/C18H29NO3/c1-4-21-18(20)12-6-5-9-13-22-17-11-8-7-10-16(17)14-19-15(2)3/h7-8,10-11,15,19H,4-6,9,12-14H2,1-3H3
InChIKeyYQTOVQXZDAZDGU-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.69
Rot. Bonds11

About ethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate

ethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate (PubChem CID 70686298) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is ethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate
PubChem CID70686298
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nameethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccccc1CNC(C)C
InChIInChI=1S/C18H29NO3/c1-4-21-18(20)12-6-5-9-13-22-17-11-8-7-10-16(17)14-19-15(2)3/h7-8,10-11,15,19H,4-6,9,12-14H2,1-3H3
InChIKeyYQTOVQXZDAZDGU-UHFFFAOYSA-N
XLogP3.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
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-[(propan-2-ylamino)methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate (CID 70686298) is ethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1ccccc1CNC(C)C.
What is the InChIKey of ethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate?
The InChIKey is YQTOVQXZDAZDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-4-21-18(20)12-6-5-9-13-22-17-11-8-7-10-16(17)14-19-15(2)3/h7-8,10-11,15,19H,4-6,9,12-14H2,1-3H3.
What are the key properties of ethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate?
ethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate has a molecular weight of 307.43 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[(propan-2-ylamino)methyl]phenoxy]hexanoate is sourced from PubChem (CID 70686298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).