2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid

C15H23NO4 — CID 69267514

IUPAC2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
SMILESCCC(CCc1ccc(O)c(O)c1)CC(CN)C(=O)O
InChIInChI=1S/C15H23NO4/c1-2-10(7-12(9-16)15(19)20)3-4-11-5-6-13(17)14(18)8-11/h5-6,8,10,12,17-18H,2-4,7,9,16H2,1H3,(H,19,20)
InChIKeyOMSWUQLCSHJPBU-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.11
Rot. Bonds8

About 2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid

2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid (PubChem CID 69267514) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
PubChem CID69267514
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
SMILESCCC(CCc1ccc(O)c(O)c1)CC(CN)C(=O)O
InChIInChI=1S/C15H23NO4/c1-2-10(7-12(9-16)15(19)20)3-4-11-5-6-13(17)14(18)8-11/h5-6,8,10,12,17-18H,2-4,7,9,16H2,1H3,(H,19,20)
InChIKeyOMSWUQLCSHJPBU-UHFFFAOYSA-N
XLogP2.11
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
CID 69269231
2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 69267994
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817
2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
CID 69268098
2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
CID 87759622
2-(aminomethyl)-7-(4-chlorophenyl)-4-ethylheptanoic acid
CID 69268919
2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid
CID 69269632
2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
CID 87760722

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid (CID 69267514) is 2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid is CCC(CCc1ccc(O)c(O)c1)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid?
The InChIKey is OMSWUQLCSHJPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-2-10(7-12(9-16)15(19)20)3-4-11-5-6-13(17)14(18)8-11/h5-6,8,10,12,17-18H,2-4,7,9,16H2,1H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid?
2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid is sourced from PubChem (CID 69267514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).