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

C17H27NO2 — CID 69269511

IUPAC2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
SMILESCc1ccc(C)c(CCC(C)CC(CN)C(=O)O)c1C
InChIInChI=1S/C17H27NO2/c1-11(9-15(10-18)17(19)20)5-8-16-13(3)7-6-12(2)14(16)4/h6-7,11,15H,5,8-10,18H2,1-4H3,(H,19,20)
InChIKeyXELIMINJBWYUJT-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.23
Rot. Bonds7

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

2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid (PubChem CID 69269511) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
PubChem CID69269511
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
SMILESCc1ccc(C)c(CCC(C)CC(CN)C(=O)O)c1C
InChIInChI=1S/C17H27NO2/c1-11(9-15(10-18)17(19)20)5-8-16-13(3)7-6-12(2)14(16)4/h6-7,11,15H,5,8-10,18H2,1-4H3,(H,19,20)
InChIKeyXELIMINJBWYUJT-UHFFFAOYSA-N
XLogP3.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 87759979
2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
CID 87760157
2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid
CID 69269613
2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
CID 69268091
2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid
CID 69268153
2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
CID 69266992
2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid
CID 87760829
2-(aminomethyl)-4-methyl-7-[2,3,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87759970
2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid
CID 87759762
2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid
CID 87760629
2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87761005
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid (CID 69269511) is 2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid is Cc1ccc(C)c(CCC(C)CC(CN)C(=O)O)c1C.
What is the InChIKey of 2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid?
The InChIKey is XELIMINJBWYUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-11(9-15(10-18)17(19)20)5-8-16-13(3)7-6-12(2)14(16)4/h6-7,11,15H,5,8-10,18H2,1-4H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid?
2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid is sourced from PubChem (CID 69269511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).