5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one

C15H23NO4 — CID 159473257

IUPAC5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one
SMILESCOCC(O)CNCCCC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C15H23NO4/c1-20-11-15(19)10-16-8-2-3-14(18)9-12-4-6-13(17)7-5-12/h4-7,15-17,19H,2-3,8-11H2,1H3
InChIKeyRGTDPSQJBQQNGD-UHFFFAOYSA-N
MW281.35 g/mol
LogP0.88
Rot. Bonds10

About 5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one

5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one (PubChem CID 159473257) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one.

Molecular Properties

Compound Name5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one
PubChem CID159473257
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one
SMILESCOCC(O)CNCCCC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C15H23NO4/c1-20-11-15(19)10-16-8-2-3-14(18)9-12-4-6-13(17)7-5-12/h4-7,15-17,19H,2-3,8-11H2,1H3
InChIKeyRGTDPSQJBQQNGD-UHFFFAOYSA-N
XLogP0.88
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one?
The IUPAC name of 5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one (CID 159473257) is 5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one.
What is the SMILES notation for 5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one?
The canonical SMILES for 5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one is COCC(O)CNCCCC(=O)Cc1ccc(O)cc1.
What is the InChIKey of 5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one?
The InChIKey is RGTDPSQJBQQNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-20-11-15(19)10-16-8-2-3-14(18)9-12-4-6-13(17)7-5-12/h4-7,15-17,19H,2-3,8-11H2,1H3.
What are the key properties of 5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one?
5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one has a molecular weight of 281.35 g/mol, XLogP of 0.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-3-methoxypropyl)amino]-1-(4-hydroxyphenyl)pentan-2-one is sourced from PubChem (CID 159473257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).