2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid

C18H29NO2 — CID 69270674

IUPAC2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid
SMILESCCC(CCc1cc(C)cc(C)c1C)CC(CN)C(=O)O
InChIInChI=1S/C18H29NO2/c1-5-15(10-17(11-19)18(20)21)6-7-16-9-12(2)8-13(3)14(16)4/h8-9,15,17H,5-7,10-11,19H2,1-4H3,(H,20,21)
InChIKeyAMEDGVFPMOHPBI-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.62
Rot. Bonds8

About 2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid

2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid (PubChem CID 69270674) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid
PubChem CID69270674
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid
SMILESCCC(CCc1cc(C)cc(C)c1C)CC(CN)C(=O)O
InChIInChI=1S/C18H29NO2/c1-5-15(10-17(11-19)18(20)21)6-7-16-9-12(2)8-13(3)14(16)4/h8-9,15,17H,5-7,10-11,19H2,1-4H3,(H,20,21)
InChIKeyAMEDGVFPMOHPBI-UHFFFAOYSA-N
XLogP3.62
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
CID 69268670
2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
CID 87759622
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-(2,3,5-trimethylphenyl)pentanoic acid
CID 69268125
2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid
CID 69269632
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
2-(aminomethyl)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
CID 87760722
2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid
CID 69268808
2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid
CID 87760653
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid (CID 69270674) is 2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid is CCC(CCc1cc(C)cc(C)c1C)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid?
The InChIKey is AMEDGVFPMOHPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-15(10-17(11-19)18(20)21)6-7-16-9-12(2)8-13(3)14(16)4/h8-9,15,17H,5-7,10-11,19H2,1-4H3,(H,20,21).
What are the key properties of 2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid?
2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid has a molecular weight of 291.44 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid is sourced from PubChem (CID 69270674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).