ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate

C18H29NO3 — CID 70696698

IUPACethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate
SMILESCCCNCc1ccc(OCCCCCC(=O)OCC)cc1
InChIInChI=1S/C18H29NO3/c1-3-13-19-15-16-9-11-17(12-10-16)22-14-7-5-6-8-18(20)21-4-2/h9-12,19H,3-8,13-15H2,1-2H3
InChIKeyHEWKWKOXOZKOGF-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.69
Rot. Bonds12

About ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate

ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate (PubChem CID 70696698) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate
PubChem CID70696698
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nameethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate
SMILESCCCNCc1ccc(OCCCCCC(=O)OCC)cc1
InChIInChI=1S/C18H29NO3/c1-3-13-19-15-16-9-11-17(12-10-16)22-14-7-5-6-8-18(20)21-4-2/h9-12,19H,3-8,13-15H2,1-2H3
InChIKeyHEWKWKOXOZKOGF-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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Related Compounds

3-[4-(propylaminomethyl)phenoxy]propanamide
CID 43276993
5-[(4-butoxyphenyl)methylamino]pentanamide
CID 106233532
3-[(4-pentoxyphenyl)methylamino]propanamide
CID 43553209
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate
CID 129315330
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate?
The IUPAC name of ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate (CID 70696698) is ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate is CCCNCc1ccc(OCCCCCC(=O)OCC)cc1.
What is the InChIKey of ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate?
The InChIKey is HEWKWKOXOZKOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-3-13-19-15-16-9-11-17(12-10-16)22-14-7-5-6-8-18(20)21-4-2/h9-12,19H,3-8,13-15H2,1-2H3.
What are the key properties of ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate?
ethyl 6-[4-(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-[4-(propylaminomethyl)phenoxy]hexanoate is sourced from PubChem (CID 70696698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).