6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid

C14H20N2O4 — CID 139996760

IUPAC6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid
SMILESNCc1ccccc1CNOC(=O)CCCCC(=O)O
InChIInChI=1S/C14H20N2O4/c15-9-11-5-1-2-6-12(11)10-16-20-14(19)8-4-3-7-13(17)18/h1-2,5-6,16H,3-4,7-10,15H2,(H,17,18)
InChIKeyDLPRSKKNDCYQGP-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.34
Rot. Bonds9

About 6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid

6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid (PubChem CID 139996760) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid
PubChem CID139996760
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid
SMILESNCc1ccccc1CNOC(=O)CCCCC(=O)O
InChIInChI=1S/C14H20N2O4/c15-9-11-5-1-2-6-12(11)10-16-20-14(19)8-4-3-7-13(17)18/h1-2,5-6,16H,3-4,7-10,15H2,(H,17,18)
InChIKeyDLPRSKKNDCYQGP-UHFFFAOYSA-N
XLogP1.34
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid?
The IUPAC name of 6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid (CID 139996760) is 6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid.
What is the SMILES notation for 6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid?
The canonical SMILES for 6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid is NCc1ccccc1CNOC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid?
The InChIKey is DLPRSKKNDCYQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c15-9-11-5-1-2-6-12(11)10-16-20-14(19)8-4-3-7-13(17)18/h1-2,5-6,16H,3-4,7-10,15H2,(H,17,18).
What are the key properties of 6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid?
6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(aminomethyl)phenyl]methylamino]oxy-6-oxohexanoic acid is sourced from PubChem (CID 139996760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).