6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid

C15H23NO4 — CID 82364313

IUPAC6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid
SMILESCCOc1cc(CNCCCCCC(=O)O)ccc1O
InChIInChI=1S/C15H23NO4/c1-2-20-14-10-12(7-8-13(14)17)11-16-9-5-3-4-6-15(18)19/h7-8,10,16-17H,2-6,9,11H2,1H3,(H,18,19)
InChIKeyBULMOEGSRUYPAN-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.53
Rot. Bonds10

About 6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid

6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid (PubChem CID 82364313) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid
PubChem CID82364313
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid
SMILESCCOc1cc(CNCCCCCC(=O)O)ccc1O
InChIInChI=1S/C15H23NO4/c1-2-20-14-10-12(7-8-13(14)17)11-16-9-5-3-4-6-15(18)19/h7-8,10,16-17H,2-6,9,11H2,1H3,(H,18,19)
InChIKeyBULMOEGSRUYPAN-UHFFFAOYSA-N
XLogP2.53
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
CID 115219038
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid
CID 102536561
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590
4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
CID 115218613
2-ethoxy-4-(propylaminomethyl)phenol;hydrochloride
CID 53256552
3-[(3-ethoxy-4-hydroxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581391
3-[2-[(3-ethoxy-4-hydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83110402
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151773
2-methoxy-4-[(nonylamino)methyl]phenol
CID 15788102
2-ethoxy-4-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657313
5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211681

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid?
The IUPAC name of 6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid (CID 82364313) is 6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid.
What is the SMILES notation for 6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid?
The canonical SMILES for 6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid is CCOc1cc(CNCCCCCC(=O)O)ccc1O.
What is the InChIKey of 6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid?
The InChIKey is BULMOEGSRUYPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-2-20-14-10-12(7-8-13(14)17)11-16-9-5-3-4-6-15(18)19/h7-8,10,16-17H,2-6,9,11H2,1H3,(H,18,19).
What are the key properties of 6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid?
6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid is sourced from PubChem (CID 82364313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).