2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid

C15H23NO4 — CID 82364615

IUPAC2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid
SMILESCCCCC(NCc1cccc(OCC)c1O)C(=O)O
InChIInChI=1S/C15H23NO4/c1-3-5-8-12(15(18)19)16-10-11-7-6-9-13(14(11)17)20-4-2/h6-7,9,12,16-17H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyDJBWSBNKPLYIDM-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.52
Rot. Bonds9

About 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid

2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid (PubChem CID 82364615) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid
PubChem CID82364615
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid
SMILESCCCCC(NCc1cccc(OCC)c1O)C(=O)O
InChIInChI=1S/C15H23NO4/c1-3-5-8-12(15(18)19)16-10-11-7-6-9-13(14(11)17)20-4-2/h6-7,9,12,16-17H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyDJBWSBNKPLYIDM-UHFFFAOYSA-N
XLogP2.52
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
CID 60780617
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 54950309
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
2-ethoxy-6-[(1-phenylethylamino)methyl]phenol
CID 43189900
2-amino-3-(3-ethoxy-2-hydroxyphenyl)propanoic acid
CID 62963313
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615270
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
2-[[1-(dimethylamino)propan-2-ylamino]methyl]-6-ethoxyphenol
CID 82938957
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
2-[(2-methoxy-5-methylphenyl)methylamino]hexanoic acid
CID 120510198
(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
CID 120511723

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid?
The IUPAC name of 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid (CID 82364615) is 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid.
What is the SMILES notation for 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid?
The canonical SMILES for 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid is CCCCC(NCc1cccc(OCC)c1O)C(=O)O.
What is the InChIKey of 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid?
The InChIKey is DJBWSBNKPLYIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-5-8-12(15(18)19)16-10-11-7-6-9-13(14(11)17)20-4-2/h6-7,9,12,16-17H,3-5,8,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid?
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid is sourced from PubChem (CID 82364615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).