3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate

C15H23NO5 — CID 143147613

IUPAC3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate
SMILESCc1cc(O)c(O)cc1C(=O)OCCCNC(C)(C)CO
InChIInChI=1S/C15H23NO5/c1-10-7-12(18)13(19)8-11(10)14(20)21-6-4-5-16-15(2,3)9-17/h7-8,16-19H,4-6,9H2,1-3H3
InChIKeyMOBPGQFQZCCEAP-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.31
Rot. Bonds7

About 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate

3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate (PubChem CID 143147613) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate.

Molecular Properties

Compound Name3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate
PubChem CID143147613
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate
SMILESCc1cc(O)c(O)cc1C(=O)OCCCNC(C)(C)CO
InChIInChI=1S/C15H23NO5/c1-10-7-12(18)13(19)8-11(10)14(20)21-6-4-5-16-15(2,3)9-17/h7-8,16-19H,4-6,9H2,1-3H3
InChIKeyMOBPGQFQZCCEAP-UHFFFAOYSA-N
XLogP1.31
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate?
The IUPAC name of 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate (CID 143147613) is 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate.
What is the SMILES notation for 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate?
The canonical SMILES for 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate is Cc1cc(O)c(O)cc1C(=O)OCCCNC(C)(C)CO.
What is the InChIKey of 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate?
The InChIKey is MOBPGQFQZCCEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-10-7-12(18)13(19)8-11(10)14(20)21-6-4-5-16-15(2,3)9-17/h7-8,16-19H,4-6,9H2,1-3H3.
What are the key properties of 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate?
3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate has a molecular weight of 297.35 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl 4,5-dihydroxy-2-methylbenzoate is sourced from PubChem (CID 143147613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).