6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid

C13H17NO4 — CID 110483460

IUPAC6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1cccc(O)c1
InChIInChI=1S/C13H17NO4/c15-11-5-3-4-10(8-11)9-14-12(16)6-1-2-7-13(17)18/h3-5,8,15H,1-2,6-7,9H2,(H,14,16)(H,17,18)
InChIKeyDZHMLSOYHQSACT-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.65
Rot. Bonds7

About 6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid

6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid (PubChem CID 110483460) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid
PubChem CID110483460
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1cccc(O)c1
InChIInChI=1S/C13H17NO4/c15-11-5-3-4-10(8-11)9-14-12(16)6-1-2-7-13(17)18/h3-5,8,15H,1-2,6-7,9H2,(H,14,16)(H,17,18)
InChIKeyDZHMLSOYHQSACT-UHFFFAOYSA-N
XLogP1.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-hydroxyphenyl)methyl]hexanamide
CID 61017300
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
5-[[3-(methoxymethyl)phenyl]methylamino]-5-oxopentanoic acid
CID 54896405
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid
CID 60872975
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
CID 107229596
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 54896358
6-[(3-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447390
2-(4-fluorophenyl)-N-[(3-hydroxyphenyl)methyl]acetamide
CID 47292141
2-cyclopropyl-N-[(3-hydroxyphenyl)methyl]acetamide
CID 61150791

Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid (CID 110483460) is 6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1cccc(O)c1.
What is the InChIKey of 6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid?
The InChIKey is DZHMLSOYHQSACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-11-5-3-4-10(8-11)9-14-12(16)6-1-2-7-13(17)18/h3-5,8,15H,1-2,6-7,9H2,(H,14,16)(H,17,18).
What are the key properties of 6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid?
6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 110483460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).