2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid

C20H33NO5 — CID 69269613

IUPAC2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid
SMILESCCOc1ccc(OCC)c(OCC)c1CCC(C)CC(CN)C(=O)O
InChIInChI=1S/C20H33NO5/c1-5-24-17-10-11-18(25-6-2)19(26-7-3)16(17)9-8-14(4)12-15(13-21)20(22)23/h10-11,14-15H,5-9,12-13,21H2,1-4H3,(H,22,23)
InChIKeyRUEFKJRTZGKEMV-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.50
Rot. Bonds13

About 2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid

2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid (PubChem CID 69269613) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid
PubChem CID69269613
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid
SMILESCCOc1ccc(OCC)c(OCC)c1CCC(C)CC(CN)C(=O)O
InChIInChI=1S/C20H33NO5/c1-5-24-17-10-11-18(25-6-2)19(26-7-3)16(17)9-8-14(4)12-15(13-21)20(22)23/h10-11,14-15H,5-9,12-13,21H2,1-4H3,(H,22,23)
InChIKeyRUEFKJRTZGKEMV-UHFFFAOYSA-N
XLogP3.50
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
CID 69268091
methyl 2-amino-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoate
CID 174497696
2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
CID 69269511
2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 87759979
2-(aminomethyl)-4-methyl-7-[2,3,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87759970
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid
CID 69268164
2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
CID 87760157
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
CID 69269674
2-(aminomethyl)-4-(2,3,6-trimethoxyphenyl)pentanoic acid
CID 69267216
2-(aminomethyl)-5-(2,4-diethoxyphenyl)-4-methylhexanoic acid
CID 69268119
2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid
CID 87759762

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid (CID 69269613) is 2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid is CCOc1ccc(OCC)c(OCC)c1CCC(C)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid?
The InChIKey is RUEFKJRTZGKEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5/c1-5-24-17-10-11-18(25-6-2)19(26-7-3)16(17)9-8-14(4)12-15(13-21)20(22)23/h10-11,14-15H,5-9,12-13,21H2,1-4H3,(H,22,23).
What are the key properties of 2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid?
2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid has a molecular weight of 367.49 g/mol, XLogP of 3.50, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid is sourced from PubChem (CID 69269613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).