tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate

C22H37NO3 — CID 18766479

IUPACtert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate
SMILESCC(C)CCCNCCc1cccc(OC(C)(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H37NO3/c1-17(2)10-9-14-23-15-13-18-11-8-12-19(16-18)25-22(6,7)20(24)26-21(3,4)5/h8,11-12,16-17,23H,9-10,13-15H2,1-7H3
InChIKeyOOWKNLPCLWNBED-UHFFFAOYSA-N
MW363.54 g/mol
LogP4.75
Rot. Bonds10

About tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate

tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate (PubChem CID 18766479) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate
PubChem CID18766479
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Nametert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate
SMILESCC(C)CCCNCCc1cccc(OC(C)(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H37NO3/c1-17(2)10-9-14-23-15-13-18-11-8-12-19(16-18)25-22(6,7)20(24)26-21(3,4)5/h8,11-12,16-17,23H,9-10,13-15H2,1-7H3
InChIKeyOOWKNLPCLWNBED-UHFFFAOYSA-N
XLogP4.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 54.75
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

tert-butyl 2-[3-(3-aminopropyl)phenoxy]-2-methylpropanoate
CID 18766464
tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
CID 18766548
N-[2-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83157209
3-[2-(3-methoxyphenyl)ethylamino]-N-(3-methylbutyl)propanamide
CID 109025637
methyl 2-[3-(bromomethyl)phenoxy]-2-methylpropanoate
CID 89252083
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
tert-butyl 2-methyl-2-[3-(4-methylphenyl)phenoxy]propanoate
CID 59138328
2-(3-methoxyphenyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine
CID 107852103
tert-butyl 2-methyl-2-[4-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenoxy]propanoate
CID 59643448

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate (CID 18766479) is tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate is CC(C)CCCNCCc1cccc(OC(C)(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate?
The InChIKey is OOWKNLPCLWNBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO3/c1-17(2)10-9-14-23-15-13-18-11-8-12-19(16-18)25-22(6,7)20(24)26-21(3,4)5/h8,11-12,16-17,23H,9-10,13-15H2,1-7H3.
What are the key properties of tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate?
tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate has a molecular weight of 363.54 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[3-[2-(4-methylpentylamino)ethyl]phenoxy]propanoate is sourced from PubChem (CID 18766479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).