2-amino-6-(2-ethylhexoxymethyl)benzoic acid

C16H25NO3 — CID 104825406

IUPAC2-amino-6-(2-ethylhexoxymethyl)benzoic acid
SMILESCCCCC(CC)COCc1cccc(N)c1C(=O)O
InChIInChI=1S/C16H25NO3/c1-3-5-7-12(4-2)10-20-11-13-8-6-9-14(17)15(13)16(18)19/h6,8-9,12H,3-5,7,10-11,17H2,1-2H3,(H,18,19)
InChIKeyMZXGCCFRFXPMFS-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.70
Rot. Bonds9

About 2-amino-6-(2-ethylhexoxymethyl)benzoic acid

2-amino-6-(2-ethylhexoxymethyl)benzoic acid (PubChem CID 104825406) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-amino-6-(2-ethylhexoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-6-(2-ethylhexoxymethyl)benzoic acid
PubChem CID104825406
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-amino-6-(2-ethylhexoxymethyl)benzoic acid
SMILESCCCCC(CC)COCc1cccc(N)c1C(=O)O
InChIInChI=1S/C16H25NO3/c1-3-5-7-12(4-2)10-20-11-13-8-6-9-14(17)15(13)16(18)19/h6,8-9,12H,3-5,7,10-11,17H2,1-2H3,(H,18,19)
InChIKeyMZXGCCFRFXPMFS-UHFFFAOYSA-N
XLogP3.70
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate
CID 104825407
2-ethylhexyl 2-amino-6-chlorobenzoate
CID 63663634
3-chloro-2-(2-ethylhexoxymethyl)aniline
CID 63747486
2-(2-ethylhexoxymethyl)-3-fluoroaniline
CID 63331598
2-amino-6-(butan-2-yloxymethyl)benzoic acid
CID 104825450
N-[[2-(2-ethylhexoxymethyl)phenyl]methyl]ethanamine
CID 63490739
2-(2-ethylhexoxymethyl)benzonitrile
CID 43128129
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
2-(2-ethylhexoxy)acetic acid
CID 11651287
3-(2-ethylhexoxymethyl)thiophene-2-carbohydrazide
CID 63639180
3-bromo-4-(2-ethylhexoxymethyl)aniline
CID 54918608
benzoic acid;2-ethylhexyl benzoate
CID 90214866

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-ethylhexoxymethyl)benzoic acid?
The IUPAC name of 2-amino-6-(2-ethylhexoxymethyl)benzoic acid (CID 104825406) is 2-amino-6-(2-ethylhexoxymethyl)benzoic acid.
What is the SMILES notation for 2-amino-6-(2-ethylhexoxymethyl)benzoic acid?
The canonical SMILES for 2-amino-6-(2-ethylhexoxymethyl)benzoic acid is CCCCC(CC)COCc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-(2-ethylhexoxymethyl)benzoic acid?
The InChIKey is MZXGCCFRFXPMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-5-7-12(4-2)10-20-11-13-8-6-9-14(17)15(13)16(18)19/h6,8-9,12H,3-5,7,10-11,17H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-6-(2-ethylhexoxymethyl)benzoic acid?
2-amino-6-(2-ethylhexoxymethyl)benzoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-ethylhexoxymethyl)benzoic acid is sourced from PubChem (CID 104825406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).