ethyl 3-amino-4-(2-ethylhexoxy)benzoate

C17H27NO3 — CID 63423326

IUPACethyl 3-amino-4-(2-ethylhexoxy)benzoate
SMILESCCCCC(CC)COc1ccc(C(=O)OCC)cc1N
InChIInChI=1S/C17H27NO3/c1-4-7-8-13(5-2)12-21-16-10-9-14(11-15(16)18)17(19)20-6-3/h9-11,13H,4-8,12,18H2,1-3H3
InChIKeyQUKPKLPTDCPOQE-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.04
Rot. Bonds9

About ethyl 3-amino-4-(2-ethylhexoxy)benzoate

ethyl 3-amino-4-(2-ethylhexoxy)benzoate (PubChem CID 63423326) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 3-amino-4-(2-ethylhexoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(2-ethylhexoxy)benzoate
PubChem CID63423326
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethyl 3-amino-4-(2-ethylhexoxy)benzoate
SMILESCCCCC(CC)COc1ccc(C(=O)OCC)cc1N
InChIInChI=1S/C17H27NO3/c1-4-7-8-13(5-2)12-21-16-10-9-14(11-15(16)18)17(19)20-6-3/h9-11,13H,4-8,12,18H2,1-3H3
InChIKeyQUKPKLPTDCPOQE-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
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-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
1-[4-(2-ethylhexoxy)-3-methoxyphenyl]ethanone
CID 63531574
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
ethyl 3-amino-4-prop-2-enoxybenzoate
CID 82057340
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(2-ethylhexoxy)benzoate?
The IUPAC name of ethyl 3-amino-4-(2-ethylhexoxy)benzoate (CID 63423326) is ethyl 3-amino-4-(2-ethylhexoxy)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(2-ethylhexoxy)benzoate?
The canonical SMILES for ethyl 3-amino-4-(2-ethylhexoxy)benzoate is CCCCC(CC)COc1ccc(C(=O)OCC)cc1N.
What is the InChIKey of ethyl 3-amino-4-(2-ethylhexoxy)benzoate?
The InChIKey is QUKPKLPTDCPOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-7-8-13(5-2)12-21-16-10-9-14(11-15(16)18)17(19)20-6-3/h9-11,13H,4-8,12,18H2,1-3H3.
What are the key properties of ethyl 3-amino-4-(2-ethylhexoxy)benzoate?
ethyl 3-amino-4-(2-ethylhexoxy)benzoate has a molecular weight of 293.41 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(2-ethylhexoxy)benzoate is sourced from PubChem (CID 63423326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).