methyl 4-(2-amino-6-chlorophenoxy)butanoate

C11H14ClNO3 — CID 107715861

IUPACmethyl 4-(2-amino-6-chlorophenoxy)butanoate
SMILESCOC(=O)CCCOc1c(N)cccc1Cl
InChIInChI=1S/C11H14ClNO3/c1-15-10(14)6-3-7-16-11-8(12)4-2-5-9(11)13/h2,4-5H,3,6-7,13H2,1H3
InChIKeyNWVOUUMBWPKNFU-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.25
Rot. Bonds5

About methyl 4-(2-amino-6-chlorophenoxy)butanoate

methyl 4-(2-amino-6-chlorophenoxy)butanoate (PubChem CID 107715861) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is methyl 4-(2-amino-6-chlorophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-6-chlorophenoxy)butanoate
PubChem CID107715861
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Namemethyl 4-(2-amino-6-chlorophenoxy)butanoate
SMILESCOC(=O)CCCOc1c(N)cccc1Cl
InChIInChI=1S/C11H14ClNO3/c1-15-10(14)6-3-7-16-11-8(12)4-2-5-9(11)13/h2,4-5H,3,6-7,13H2,1H3
InChIKeyNWVOUUMBWPKNFU-UHFFFAOYSA-N
XLogP2.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate
CID 112607571
3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
CID 107077334
methyl 3-[2-(aminomethyl)-6-chlorophenoxy]propanoate
CID 112607628
methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
CID 115953074
3-chloro-2-propoxyaniline
CID 14618927
3-chloro-2-(2-fluoroethoxy)aniline
CID 107715740
methyl 4-(4-amino-2-chlorophenoxy)butanoate
CID 43377677
methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate
CID 114318736
2-(2-aminoethoxy)-3-chloroaniline
CID 122439573
methyl 4-(2-amino-3-methylphenoxy)butanoate
CID 43437986
4-(2-amino-6-chlorophenoxy)-2-methylbutan-2-ol
CID 107715982
methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
CID 61314466

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-6-chlorophenoxy)butanoate?
The IUPAC name of methyl 4-(2-amino-6-chlorophenoxy)butanoate (CID 107715861) is methyl 4-(2-amino-6-chlorophenoxy)butanoate.
What is the SMILES notation for methyl 4-(2-amino-6-chlorophenoxy)butanoate?
The canonical SMILES for methyl 4-(2-amino-6-chlorophenoxy)butanoate is COC(=O)CCCOc1c(N)cccc1Cl.
What is the InChIKey of methyl 4-(2-amino-6-chlorophenoxy)butanoate?
The InChIKey is NWVOUUMBWPKNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-15-10(14)6-3-7-16-11-8(12)4-2-5-9(11)13/h2,4-5H,3,6-7,13H2,1H3.
What are the key properties of methyl 4-(2-amino-6-chlorophenoxy)butanoate?
methyl 4-(2-amino-6-chlorophenoxy)butanoate has a molecular weight of 243.69 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-6-chlorophenoxy)butanoate is sourced from PubChem (CID 107715861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).