methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate

C12H17NO4 — CID 166872747

IUPACmethyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate
SMILESCCCNC(O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C12H17NO4/c1-3-6-13-11(15)8-4-5-10(14)9(7-8)12(16)17-2/h4-5,7,11,13-15H,3,6H2,1-2H3
InChIKeyLSIGMOMDIBEQHI-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.17
Rot. Bonds5

About methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate

methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate (PubChem CID 166872747) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate
PubChem CID166872747
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate
SMILESCCCNC(O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C12H17NO4/c1-3-6-13-11(15)8-4-5-10(14)9(7-8)12(16)17-2/h4-5,7,11,13-15H,3,6H2,1-2H3
InChIKeyLSIGMOMDIBEQHI-UHFFFAOYSA-N
XLogP1.17
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438
methyl 5-[(1R)-1-aminoethyl]-2-hydroxybenzoate
CID 131104948
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
methyl 4-[(1S)-1-(propylamino)ethyl]benzoate
CID 142387004
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
methyl 5-[(1R)-2-bromo-1-hydroxyethyl]-2-methylbenzoate
CID 58100133
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone
CID 148923400
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958783

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate (CID 166872747) is methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate is CCCNC(O)c1ccc(O)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate?
The InChIKey is LSIGMOMDIBEQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-6-13-11(15)8-4-5-10(14)9(7-8)12(16)17-2/h4-5,7,11,13-15H,3,6H2,1-2H3.
What are the key properties of methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate?
methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate has a molecular weight of 239.27 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate is sourced from PubChem (CID 166872747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).