tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate

C18H29NO3 — CID 134394787

IUPACtert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate
SMILESCCNCc1cccc(CCOCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H29NO3/c1-5-19-14-16-8-6-7-15(13-16)9-11-21-12-10-17(20)22-18(2,3)4/h6-8,13,19H,5,9-12,14H2,1-4H3
InChIKeyRWFGTWIMYCIPGA-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.09
Rot. Bonds9

About tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate

tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate (PubChem CID 134394787) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate
PubChem CID134394787
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate
SMILESCCNCc1cccc(CCOCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H29NO3/c1-5-19-14-16-8-6-7-15(13-16)9-11-21-12-10-17(20)22-18(2,3)4/h6-8,13,19H,5,9-12,14H2,1-4H3
InChIKeyRWFGTWIMYCIPGA-UHFFFAOYSA-N
XLogP3.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.09
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

(3R,8Z,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one
CID 124202320
(3R,11S)-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-en-12-one
CID 139032435
Fluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate
CID 142313511
Fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate
CID 142313680
Methyl 3-[4-(benzhydrylamino)-3-fluoro-2-methylbutan-2-yl]oxypropanoate
CID 155680636
Methyl 2-[3-[(2-cyclohexylethylamino)methyl]phenyl]acetate
CID 145999585
tert-butyl (2R)-3-hydroxy-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-methylpropanoate
CID 10892254
(3S,5S)-3-(1-methoxy-2-methylprop-1-enyl)-6,6-dimethyl-5-phenylmorpholin-2-one
CID 134931936
Tert-butyl 6-(benzylamino)hexanoate
CID 10755019
Ethyl 3-{[(3-methylphenyl)methyl]amino}propanoate
CID 12455819
[(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate
CID 18666727
[6-(Benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate
CID 18942945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate (CID 134394787) is tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate is CCNCc1cccc(CCOCCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate?
The InChIKey is RWFGTWIMYCIPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-5-19-14-16-8-6-7-15(13-16)9-11-21-12-10-17(20)22-18(2,3)4/h6-8,13,19H,5,9-12,14H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate?
tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate has a molecular weight of 307.43 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]propanoate is sourced from PubChem (CID 134394787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).