methyl 4-[3-(1-aminoethyl)phenoxy]butanoate

C13H19NO3 — CID 60879024

IUPACmethyl 4-[3-(1-aminoethyl)phenoxy]butanoate
SMILESCOC(=O)CCCOc1cccc(C(C)N)c1
InChIInChI=1S/C13H19NO3/c1-10(14)11-5-3-6-12(9-11)17-8-4-7-13(15)16-2/h3,5-6,9-10H,4,7-8,14H2,1-2H3
InChIKeyKDPJNZLKBJHKPC-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.04
Rot. Bonds6

About methyl 4-[3-(1-aminoethyl)phenoxy]butanoate

methyl 4-[3-(1-aminoethyl)phenoxy]butanoate (PubChem CID 60879024) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 4-[3-(1-aminoethyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(1-aminoethyl)phenoxy]butanoate
PubChem CID60879024
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 4-[3-(1-aminoethyl)phenoxy]butanoate
SMILESCOC(=O)CCCOc1cccc(C(C)N)c1
InChIInChI=1S/C13H19NO3/c1-10(14)11-5-3-6-12(9-11)17-8-4-7-13(15)16-2/h3,5-6,9-10H,4,7-8,14H2,1-2H3
InChIKeyKDPJNZLKBJHKPC-UHFFFAOYSA-N
XLogP2.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.04
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

methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
CID 164593088
4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide
CID 78953849
N-[3-[3-(1-aminoethyl)phenoxy]propyl]acetamide
CID 20567171
3-[3-[(1R)-1-aminoethyl]phenoxy]-N-propan-2-ylpropanamide
CID 55190813
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
(1S)-1-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80698499
6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride
CID 164592528
3-[3-[(1S)-1-aminoethyl]phenoxy]-N-cyclopropylpropanamide
CID 63367378
(1S)-1-[3-(3-methylbutoxy)phenyl]ethanamine
CID 30071838
4-(3-propan-2-ylphenoxy)butanoyl chloride
CID 82041570
(1R)-1-(3-pent-4-enoxyphenyl)ethanamine
CID 78967500

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1-aminoethyl)phenoxy]butanoate?
The IUPAC name of methyl 4-[3-(1-aminoethyl)phenoxy]butanoate (CID 60879024) is methyl 4-[3-(1-aminoethyl)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[3-(1-aminoethyl)phenoxy]butanoate?
The canonical SMILES for methyl 4-[3-(1-aminoethyl)phenoxy]butanoate is COC(=O)CCCOc1cccc(C(C)N)c1.
What is the InChIKey of methyl 4-[3-(1-aminoethyl)phenoxy]butanoate?
The InChIKey is KDPJNZLKBJHKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(14)11-5-3-6-12(9-11)17-8-4-7-13(15)16-2/h3,5-6,9-10H,4,7-8,14H2,1-2H3.
What are the key properties of methyl 4-[3-(1-aminoethyl)phenoxy]butanoate?
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate has a molecular weight of 237.30 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-aminoethyl)phenoxy]butanoate is sourced from PubChem (CID 60879024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).