methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate

C16H25NO3 — CID 79620949

IUPACmethyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
SMILESCCC(N)Cc1cccc(OCC(C)(C)C(=O)OC)c1
InChIInChI=1S/C16H25NO3/c1-5-13(17)9-12-7-6-8-14(10-12)20-11-16(2,3)15(18)19-4/h6-8,10,13H,5,9,11,17H2,1-4H3
InChIKeyPMUGVXHYEDEQJN-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.54
Rot. Bonds7

About methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate

methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 79620949) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
PubChem CID79620949
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
SMILESCCC(N)Cc1cccc(OCC(C)(C)C(=O)OC)c1
InChIInChI=1S/C16H25NO3/c1-5-13(17)9-12-7-6-8-14(10-12)20-11-16(2,3)15(18)19-4/h6-8,10,13H,5,9,11,17H2,1-4H3
InChIKeyPMUGVXHYEDEQJN-UHFFFAOYSA-N
XLogP2.54
TPSA61.55 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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79621115
methyl 2-[3-(2-aminobutyl)phenoxy]acetate
CID 54929271
methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate
CID 79629983
1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
CID 54929405
methyl 3-[3-(2-aminobutyl)phenoxy]propanoate
CID 63947689
methyl 3-[[6-(2-aminobutyl)-3-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 79796345
3-[3-(2-aminobutyl)phenoxy]-N-methylpropanamide
CID 62325770
methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate
CID 79621644
methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79621529
1-[3-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036253
2-[3-(2-aminobutyl)phenoxy]-N-methyl-N-propan-2-ylacetamide
CID 60907872
methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate
CID 79620900

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate (CID 79620949) is methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate is CCC(N)Cc1cccc(OCC(C)(C)C(=O)OC)c1.
What is the InChIKey of methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate?
The InChIKey is PMUGVXHYEDEQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-13(17)9-12-7-6-8-14(10-12)20-11-16(2,3)15(18)19-4/h6-8,10,13H,5,9,11,17H2,1-4H3.
What are the key properties of methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate?
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 279.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 79620949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).