methyl 3-[3-(2-aminobutyl)phenoxy]propanoate

C14H21NO3 — CID 63947689

IUPACmethyl 3-[3-(2-aminobutyl)phenoxy]propanoate
SMILESCCC(N)Cc1cccc(OCCC(=O)OC)c1
InChIInChI=1S/C14H21NO3/c1-3-12(15)9-11-5-4-6-13(10-11)18-8-7-14(16)17-2/h4-6,10,12H,3,7-9,15H2,1-2H3
InChIKeyXDFCZNCQMFPJCU-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.91
Rot. Bonds7

About methyl 3-[3-(2-aminobutyl)phenoxy]propanoate

methyl 3-[3-(2-aminobutyl)phenoxy]propanoate (PubChem CID 63947689) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-[3-(2-aminobutyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-aminobutyl)phenoxy]propanoate
PubChem CID63947689
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 3-[3-(2-aminobutyl)phenoxy]propanoate
SMILESCCC(N)Cc1cccc(OCCC(=O)OC)c1
InChIInChI=1S/C14H21NO3/c1-3-12(15)9-11-5-4-6-13(10-11)18-8-7-14(16)17-2/h4-6,10,12H,3,7-9,15H2,1-2H3
InChIKeyXDFCZNCQMFPJCU-UHFFFAOYSA-N
XLogP1.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(2-aminobutyl)phenoxy]acetate
CID 54929271
3-[3-(2-aminobutyl)phenoxy]-N-methylpropanamide
CID 62325770
methyl 3-[3-(propylaminomethyl)phenoxy]propanoate
CID 63949501
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949
methyl 3-[4-(2-aminobutyl)-2-fluorophenoxy]propanoate
CID 107693330
1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine
CID 65095474
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
1-[3-[2-(diethylamino)ethoxy]phenyl]butan-2-amine
CID 54929499
3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79621115
methyl 2-amino-3-(3-pentoxyphenyl)propanoate
CID 170883873
methyl 3-[(3-propoxyphenyl)methylamino]propanoate
CID 54901654

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-aminobutyl)phenoxy]propanoate?
The IUPAC name of methyl 3-[3-(2-aminobutyl)phenoxy]propanoate (CID 63947689) is methyl 3-[3-(2-aminobutyl)phenoxy]propanoate.
What is the SMILES notation for methyl 3-[3-(2-aminobutyl)phenoxy]propanoate?
The canonical SMILES for methyl 3-[3-(2-aminobutyl)phenoxy]propanoate is CCC(N)Cc1cccc(OCCC(=O)OC)c1.
What is the InChIKey of methyl 3-[3-(2-aminobutyl)phenoxy]propanoate?
The InChIKey is XDFCZNCQMFPJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-12(15)9-11-5-4-6-13(10-11)18-8-7-14(16)17-2/h4-6,10,12H,3,7-9,15H2,1-2H3.
What are the key properties of methyl 3-[3-(2-aminobutyl)phenoxy]propanoate?
methyl 3-[3-(2-aminobutyl)phenoxy]propanoate has a molecular weight of 251.33 g/mol, XLogP of 1.91, 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]propanoate is sourced from PubChem (CID 63947689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).