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

C19H31NO4 — CID 69267130

IUPAC2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
SMILESCCOc1ccc(CCC(CC)CC(CN)C(=O)O)cc1OCC
InChIInChI=1S/C19H31NO4/c1-4-14(11-16(13-20)19(21)22)7-8-15-9-10-17(23-5-2)18(12-15)24-6-3/h9-10,12,14,16H,4-8,11,13,20H2,1-3H3,(H,21,22)
InChIKeyBZGAZOMYLZTMOJ-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.49
Rot. Bonds12

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

2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid (PubChem CID 69267130) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
PubChem CID69267130
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
SMILESCCOc1ccc(CCC(CC)CC(CN)C(=O)O)cc1OCC
InChIInChI=1S/C19H31NO4/c1-4-14(11-16(13-20)19(21)22)7-8-15-9-10-17(23-5-2)18(12-15)24-6-3/h9-10,12,14,16H,4-8,11,13,20H2,1-3H3,(H,21,22)
InChIKeyBZGAZOMYLZTMOJ-UHFFFAOYSA-N
XLogP3.49
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
CID 69267514
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid
CID 69268808
2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
CID 69268098
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817
2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
CID 87760722
2-(aminomethyl)-7-(4-chlorophenyl)-4-ethylheptanoic acid
CID 69268919
2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 43148251
2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid
CID 69267992
2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid
CID 69269613
3-(3,4-diethoxyphenyl)propanamide
CID 28631811

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid (CID 69267130) is 2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid is CCOc1ccc(CCC(CC)CC(CN)C(=O)O)cc1OCC.
What is the InChIKey of 2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid?
The InChIKey is BZGAZOMYLZTMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-4-14(11-16(13-20)19(21)22)7-8-15-9-10-17(23-5-2)18(12-15)24-6-3/h9-10,12,14,16H,4-8,11,13,20H2,1-3H3,(H,21,22).
What are the key properties of 2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid?
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid has a molecular weight of 337.46 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid is sourced from PubChem (CID 69267130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).