tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate

C16H25NO3 — CID 106261776

IUPACtert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate
SMILESCOc1ccccc1CCNCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-16(2,3)20-15(18)10-12-17-11-9-13-7-5-6-8-14(13)19-4/h5-8,17H,9-12H2,1-4H3
InChIKeyNBHMMMDAVWLITP-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.56
Rot. Bonds7

About tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate

tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate (PubChem CID 106261776) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate
PubChem CID106261776
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate
SMILESCOc1ccccc1CCNCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-16(2,3)20-15(18)10-12-17-11-9-13-7-5-6-8-14(13)19-4/h5-8,17H,9-12H2,1-4H3
InChIKeyNBHMMMDAVWLITP-UHFFFAOYSA-N
XLogP2.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.56
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 3-(2-methoxyanilino)propanoate
CID 103231727
N-[(2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethylamino]propanamide
CID 109020694
N-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 15179102
N-(3,4-dimethylphenyl)-3-[2-(2-methoxyphenyl)ethylamino]propanamide
CID 109025396
3-[2-(2-methoxyphenyl)ethylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109025439
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
2-[2-(2-methoxyphenyl)ethylamino]-2-methylpropanoic acid
CID 94687146
N-cyclohexyl-3-[2-(2-methoxyphenyl)ethylamino]propanamide
CID 109013977
N-benzyl-N-ethyl-3-[2-(2-methoxyphenyl)ethylamino]propanamide
CID 109022877
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
2-cyclopropyl-N-[2-(2-methoxyphenyl)ethyl]ethanamine
CID 106261295
tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate
CID 22026217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate?
The IUPAC name of tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate (CID 106261776) is tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate?
The canonical SMILES for tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate is COc1ccccc1CCNCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate?
The InChIKey is NBHMMMDAVWLITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)20-15(18)10-12-17-11-9-13-7-5-6-8-14(13)19-4/h5-8,17H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate?
tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate has a molecular weight of 279.38 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-methoxyphenyl)ethylamino]propanoate is sourced from PubChem (CID 106261776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).