methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate

C16H25NO4 — CID 79621340

IUPACmethyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNC(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25NO4/c1-11(17-10-16(2,3)15(18)21-6)12-7-8-13(19-4)14(9-12)20-5/h7-9,11,17H,10H2,1-6H3
InChIKeyNSCCJGWMTZLXHF-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.55
Rot. Bonds7

About methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate

methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate (PubChem CID 79621340) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate
PubChem CID79621340
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNC(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25NO4/c1-11(17-10-16(2,3)15(18)21-6)12-7-8-13(19-4)14(9-12)20-5/h7-9,11,17H,10H2,1-6H3
InChIKeyNSCCJGWMTZLXHF-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate
CID 81348035
N-tert-butyl-2-[1-(3,4-dimethoxyphenyl)ethylamino]acetamide
CID 61172776
1-[1-(3,4-dimethoxyphenyl)ethylamino]-2,4-dimethylpentan-2-ol
CID 66179353
1-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpentan-2-ol
CID 103716987
3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N,2,2-trimethylpropanamide
CID 103917273
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 63664640
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbutanamide
CID 79805617
5-[1-(3,4-dimethoxyphenyl)ethylamino]pentanamide
CID 103529821
1-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-2-methylpropan-2-ol
CID 111121657
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 62331698

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate (CID 79621340) is methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNC(C)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate?
The InChIKey is NSCCJGWMTZLXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-11(17-10-16(2,3)15(18)21-6)12-7-8-13(19-4)14(9-12)20-5/h7-9,11,17H,10H2,1-6H3.
What are the key properties of methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate?
methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate has a molecular weight of 295.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(3,4-dimethoxyphenyl)ethylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 79621340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).