6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid

C14H19NO4 — CID 107229596

IUPAC6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C14H19NO4/c16-10-12-7-5-11(6-8-12)9-15-13(17)3-1-2-4-14(18)19/h5-8,16H,1-4,9-10H2,(H,15,17)(H,18,19)
InChIKeyZWTVZOBDKCQLFJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.44
Rot. Bonds8

About 6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid

6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 107229596) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
PubChem CID107229596
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C14H19NO4/c16-10-12-7-5-11(6-8-12)9-15-13(17)3-1-2-4-14(18)19/h5-8,16H,1-4,9-10H2,(H,15,17)(H,18,19)
InChIKeyZWTVZOBDKCQLFJ-UHFFFAOYSA-N
XLogP1.44
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.44
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

6-(benzylamino)-6-oxohexanoic acid
CID 43529432
4-amino-N-[[4-(hydroxymethyl)phenyl]methyl]butanamide
CID 107231147
6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956
18-hydroxy-N-[[4-[(18-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
CID 101321590
8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid
CID 57326777
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
N-[(4-fluorophenyl)methyl]-5-hydroxypentanamide
CID 79199621
6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid
CID 110483460
5-[[4-(difluoromethoxy)phenyl]methylamino]-5-oxopentanoic acid
CID 60941319
N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide
CID 107231828
4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid
CID 879591
6-(benzylcarbamoylamino)-6-oxohexanoic acid
CID 43447266

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid (CID 107229596) is 6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1ccc(CO)cc1.
What is the InChIKey of 6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid?
The InChIKey is ZWTVZOBDKCQLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c16-10-12-7-5-11(6-8-12)9-15-13(17)3-1-2-4-14(18)19/h5-8,16H,1-4,9-10H2,(H,15,17)(H,18,19).
What are the key properties of 6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid?
6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 107229596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).