methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate

C14H21NO4 — CID 12548683

IUPACmethyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CNC(C)C
InChIInChI=1S/C14H21NO4/c1-10(2)15-8-11(16)9-19-13-7-5-4-6-12(13)14(17)18-3/h4-7,10-11,15-16H,8-9H2,1-3H3
InChIKeyZRNPUKBJZYJWCD-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.21
Rot. Bonds7

About methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate

methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate (PubChem CID 12548683) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate
PubChem CID12548683
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CNC(C)C
InChIInChI=1S/C14H21NO4/c1-10(2)15-8-11(16)9-19-13-7-5-4-6-12(13)14(17)18-3/h4-7,10-11,15-16H,8-9H2,1-3H3
InChIKeyZRNPUKBJZYJWCD-UHFFFAOYSA-N
XLogP1.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate?
The IUPAC name of methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate (CID 12548683) is methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate.
What is the SMILES notation for methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate?
The canonical SMILES for methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate is COC(=O)c1ccccc1OCC(O)CNC(C)C.
What is the InChIKey of methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate?
The InChIKey is ZRNPUKBJZYJWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(2)15-8-11(16)9-19-13-7-5-4-6-12(13)14(17)18-3/h4-7,10-11,15-16H,8-9H2,1-3H3.
What are the key properties of methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate?
methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate has a molecular weight of 267.32 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate is sourced from PubChem (CID 12548683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).