2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid

C20H33NO4 — CID 69268808

IUPAC2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid
SMILESCCOc1cc(CCCC(CC)CC(CN)C(=O)O)cc(OCC)c1
InChIInChI=1S/C20H33NO4/c1-4-15(10-17(14-21)20(22)23)8-7-9-16-11-18(24-5-2)13-19(12-16)25-6-3/h11-13,15,17H,4-10,14,21H2,1-3H3,(H,22,23)
InChIKeyYDKMDWCCKREFMZ-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.88
Rot. Bonds13

About 2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid

2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid (PubChem CID 69268808) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid
PubChem CID69268808
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid
SMILESCCOc1cc(CCCC(CC)CC(CN)C(=O)O)cc(OCC)c1
InChIInChI=1S/C20H33NO4/c1-4-15(10-17(14-21)20(22)23)8-7-9-16-11-18(24-5-2)13-19(12-16)25-6-3/h11-13,15,17H,4-10,14,21H2,1-3H3,(H,22,23)
InChIKeyYDKMDWCCKREFMZ-UHFFFAOYSA-N
XLogP3.88
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
CID 87760722
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
2-(aminomethyl)-7-(4-chlorophenyl)-4-ethylheptanoic acid
CID 69268919
2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
CID 69269231
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817
2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
CID 87759622
2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid
CID 69267992
2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
CID 69268670
2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
CID 69267514
2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid
CID 69270674

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid?
The IUPAC name of 2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid (CID 69268808) is 2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid?
The canonical SMILES for 2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid is CCOc1cc(CCCC(CC)CC(CN)C(=O)O)cc(OCC)c1.
What is the InChIKey of 2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid?
The InChIKey is YDKMDWCCKREFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-4-15(10-17(14-21)20(22)23)8-7-9-16-11-18(24-5-2)13-19(12-16)25-6-3/h11-13,15,17H,4-10,14,21H2,1-3H3,(H,22,23).
What are the key properties of 2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid?
2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid has a molecular weight of 351.49 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid is sourced from PubChem (CID 69268808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).