2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid

C15H21Cl2NO2 — CID 69269632

IUPAC2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid
SMILESCCC(CCc1c(Cl)cccc1Cl)CC(CN)C(=O)O
InChIInChI=1S/C15H21Cl2NO2/c1-2-10(8-11(9-18)15(19)20)6-7-12-13(16)4-3-5-14(12)17/h3-5,10-11H,2,6-9,18H2,1H3,(H,19,20)
InChIKeyXFSADLONMBXIEO-UHFFFAOYSA-N
MW318.24 g/mol
LogP4.00
Rot. Bonds8

About 2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid

2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid (PubChem CID 69269632) has the molecular formula C15H21Cl2NO2 and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid
PubChem CID69269632
Molecular FormulaC15H21Cl2NO2
Molecular Weight318.24 g/mol
Exact Mass317.09
IUPAC Name2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid
SMILESCCC(CCc1c(Cl)cccc1Cl)CC(CN)C(=O)O
InChIInChI=1S/C15H21Cl2NO2/c1-2-10(8-11(9-18)15(19)20)6-7-12-13(16)4-3-5-14(12)17/h3-5,10-11H,2,6-9,18H2,1H3,(H,19,20)
InChIKeyXFSADLONMBXIEO-UHFFFAOYSA-N
XLogP4.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-7-(4-chlorophenyl)-4-ethylheptanoic acid
CID 69268919
2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
CID 69269231
2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 69267994
2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
CID 69267514
2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid
CID 87760653
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
CID 87759622
2-(aminomethyl)-7-(3-chlorophenyl)-5-ethylheptanoic acid
CID 69269987
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
CID 69268098

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid (CID 69269632) is 2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid is CCC(CCc1c(Cl)cccc1Cl)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid?
The InChIKey is XFSADLONMBXIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2/c1-2-10(8-11(9-18)15(19)20)6-7-12-13(16)4-3-5-14(12)17/h3-5,10-11H,2,6-9,18H2,1H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid?
2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid has a molecular weight of 318.24 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid is sourced from PubChem (CID 69269632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).