6-(benzylamino)-6-oxohexanoic acid

C13H17NO3 — CID 43529432

IUPAC6-(benzylamino)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccccc1
InChIInChI=1S/C13H17NO3/c15-12(8-4-5-9-13(16)17)14-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)(H,16,17)
InChIKeyZVSBNPILBDJOTR-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.95
Rot. Bonds7

About 6-(benzylamino)-6-oxohexanoic acid

6-(benzylamino)-6-oxohexanoic acid (PubChem CID 43529432) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 6-(benzylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(benzylamino)-6-oxohexanoic acid
PubChem CID43529432
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name6-(benzylamino)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccccc1
InChIInChI=1S/C13H17NO3/c15-12(8-4-5-9-13(16)17)14-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)(H,16,17)
InChIKeyZVSBNPILBDJOTR-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(benzylcarbamoylamino)-6-oxohexanoic acid
CID 43447266
6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
CID 107229596
N-benzylundecanamide
CID 5078198
N-benzyl-6-oxohexanamide
CID 172715262
6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid
CID 110483460
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956
N-benzyl-3-chloropropanamide
CID 10391
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
N-benzyl-4-phenylmethoxybutanamide
CID 15396752
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
4-amino-N-[2-(benzylamino)-2-oxoethyl]butanamide
CID 54881613

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-6-oxohexanoic acid?
The IUPAC name of 6-(benzylamino)-6-oxohexanoic acid (CID 43529432) is 6-(benzylamino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(benzylamino)-6-oxohexanoic acid?
The canonical SMILES for 6-(benzylamino)-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1ccccc1.
What is the InChIKey of 6-(benzylamino)-6-oxohexanoic acid?
The InChIKey is ZVSBNPILBDJOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-12(8-4-5-9-13(16)17)14-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)(H,16,17).
What are the key properties of 6-(benzylamino)-6-oxohexanoic acid?
6-(benzylamino)-6-oxohexanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-6-oxohexanoic acid is sourced from PubChem (CID 43529432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).