methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate

C13H18ClNO4 — CID 170422431

IUPACmethyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate
SMILESCOC(=O)c1cc(Cl)c(OC(C)CCN)c(O)c1C
InChIInChI=1S/C13H18ClNO4/c1-7(4-5-15)19-12-10(14)6-9(13(17)18-3)8(2)11(12)16/h6-7,16H,4-5,15H2,1-3H3
InChIKeyLTNSJEMVUCLXQY-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.26
Rot. Bonds5

About methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate

methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate (PubChem CID 170422431) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate
PubChem CID170422431
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Namemethyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate
SMILESCOC(=O)c1cc(Cl)c(OC(C)CCN)c(O)c1C
InChIInChI=1S/C13H18ClNO4/c1-7(4-5-15)19-12-10(14)6-9(13(17)18-3)8(2)11(12)16/h6-7,16H,4-5,15H2,1-3H3
InChIKeyLTNSJEMVUCLXQY-UHFFFAOYSA-N
XLogP2.26
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate?
The IUPAC name of methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate (CID 170422431) is methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate.
What is the SMILES notation for methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate?
The canonical SMILES for methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate is COC(=O)c1cc(Cl)c(OC(C)CCN)c(O)c1C.
What is the InChIKey of methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate?
The InChIKey is LTNSJEMVUCLXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-7(4-5-15)19-12-10(14)6-9(13(17)18-3)8(2)11(12)16/h6-7,16H,4-5,15H2,1-3H3.
What are the key properties of methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate?
methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate has a molecular weight of 287.74 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate is sourced from PubChem (CID 170422431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).