tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate

C16H25NO4 — CID 14036483

IUPACtert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
SMILESCOc1ccc(CCNCC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C16H25NO4/c1-16(2,3)21-15(18)11-17-9-8-12-6-7-13(19-4)14(10-12)20-5/h6-7,10,17H,8-9,11H2,1-5H3
InChIKeyKTMQEEKETXKFMU-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.18
Rot. Bonds7

About tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate

tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate (PubChem CID 14036483) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
PubChem CID14036483
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
SMILESCOc1ccc(CCNCC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C16H25NO4/c1-16(2,3)21-15(18)11-17-9-8-12-6-7-13(19-4)14(10-12)20-5/h6-7,10,17H,8-9,11H2,1-5H3
InChIKeyKTMQEEKETXKFMU-UHFFFAOYSA-N
XLogP2.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate
CID 79003996
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methoxyphenyl)ethanone
CID 70619100
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine
CID 60689859
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759
1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
CID 110823596
1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one
CID 115234974
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate
CID 21478970
[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 67439644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate?
The IUPAC name of tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate (CID 14036483) is tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate is COc1ccc(CCNCC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate?
The InChIKey is KTMQEEKETXKFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-16(2,3)21-15(18)11-17-9-8-12-6-7-13(19-4)14(10-12)20-5/h6-7,10,17H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate?
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate has a molecular weight of 295.38 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate is sourced from PubChem (CID 14036483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).