methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate

C17H27NO3 — CID 104825407

IUPACmethyl 2-amino-6-(2-ethylhexoxymethyl)benzoate
SMILESCCCCC(CC)COCc1cccc(N)c1C(=O)OC
InChIInChI=1S/C17H27NO3/c1-4-6-8-13(5-2)11-21-12-14-9-7-10-15(18)16(14)17(19)20-3/h7,9-10,13H,4-6,8,11-12,18H2,1-3H3
InChIKeyVTUOMTLFDQXNLM-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.79
Rot. Bonds9

About methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate

methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate (PubChem CID 104825407) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(2-ethylhexoxymethyl)benzoate
PubChem CID104825407
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 2-amino-6-(2-ethylhexoxymethyl)benzoate
SMILESCCCCC(CC)COCc1cccc(N)c1C(=O)OC
InChIInChI=1S/C17H27NO3/c1-4-6-8-13(5-2)11-21-12-14-9-7-10-15(18)16(14)17(19)20-3/h7,9-10,13H,4-6,8,11-12,18H2,1-3H3
InChIKeyVTUOMTLFDQXNLM-UHFFFAOYSA-N
XLogP3.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(2-ethylhexoxymethyl)benzoic acid
CID 104825406
2-ethylhexyl 2-amino-6-chlorobenzoate
CID 63663634
N-[[2-(2-ethylhexoxymethyl)phenyl]methyl]ethanamine
CID 63490739
3-chloro-2-(2-ethylhexoxymethyl)aniline
CID 63747486
2-(2-ethylhexoxymethyl)-3-fluoroaniline
CID 63331598
methyl 2-amino-6-[(2-chlorophenyl)methoxymethyl]benzoate
CID 104825360
2-amino-N-(2-ethylhexyl)-6-methylbenzamide
CID 107819599
3-(2-ethylhexoxymethyl)thiophene-2-carbohydrazide
CID 63639180
methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate
CID 104824308
(2S)-2-amino-N-[3-(2-ethylhexoxymethyl)phenyl]propanamide;hydrochloride
CID 119306401
2-(2-ethylhexoxymethyl)benzonitrile
CID 43128129
N-(4-aminophenyl)-2-(2-ethylhexoxy)acetamide
CID 43127167

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate?
The IUPAC name of methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate (CID 104825407) is methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate.
What is the SMILES notation for methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate?
The canonical SMILES for methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate is CCCCC(CC)COCc1cccc(N)c1C(=O)OC.
What is the InChIKey of methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate?
The InChIKey is VTUOMTLFDQXNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-6-8-13(5-2)11-21-12-14-9-7-10-15(18)16(14)17(19)20-3/h7,9-10,13H,4-6,8,11-12,18H2,1-3H3.
What are the key properties of methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate?
methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate has a molecular weight of 293.41 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate is sourced from PubChem (CID 104825407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).