methyl 3,4-dihydroxy-5-(propylamino)benzoate

C11H15NO4 — CID 141277763

IUPACmethyl 3,4-dihydroxy-5-(propylamino)benzoate
SMILESCCCNc1cc(C(=O)OC)cc(O)c1O
InChIInChI=1S/C11H15NO4/c1-3-4-12-8-5-7(11(15)16-2)6-9(13)10(8)14/h5-6,12-14H,3-4H2,1-2H3
InChIKeyDNGUKESLSFVACS-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.71
Rot. Bonds4

About methyl 3,4-dihydroxy-5-(propylamino)benzoate

methyl 3,4-dihydroxy-5-(propylamino)benzoate (PubChem CID 141277763) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-5-(propylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-5-(propylamino)benzoate
PubChem CID141277763
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl 3,4-dihydroxy-5-(propylamino)benzoate
SMILESCCCNc1cc(C(=O)OC)cc(O)c1O
InChIInChI=1S/C11H15NO4/c1-3-4-12-8-5-7(11(15)16-2)6-9(13)10(8)14/h5-6,12-14H,3-4H2,1-2H3
InChIKeyDNGUKESLSFVACS-UHFFFAOYSA-N
XLogP1.71
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4-dihydroxy-5-(methylamino)benzoate
CID 130016117
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
methyl 3,4-dihydroxy-5-[[(1R)-1-phenylethyl]amino]benzoate
CID 141277770
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol
CID 126649487
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate
CID 175749351
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-5-(propylamino)benzoate?
The IUPAC name of methyl 3,4-dihydroxy-5-(propylamino)benzoate (CID 141277763) is methyl 3,4-dihydroxy-5-(propylamino)benzoate.
What is the SMILES notation for methyl 3,4-dihydroxy-5-(propylamino)benzoate?
The canonical SMILES for methyl 3,4-dihydroxy-5-(propylamino)benzoate is CCCNc1cc(C(=O)OC)cc(O)c1O.
What is the InChIKey of methyl 3,4-dihydroxy-5-(propylamino)benzoate?
The InChIKey is DNGUKESLSFVACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-3-4-12-8-5-7(11(15)16-2)6-9(13)10(8)14/h5-6,12-14H,3-4H2,1-2H3.
What are the key properties of methyl 3,4-dihydroxy-5-(propylamino)benzoate?
methyl 3,4-dihydroxy-5-(propylamino)benzoate has a molecular weight of 225.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-5-(propylamino)benzoate is sourced from PubChem (CID 141277763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).