ethyl 2-amino-3-octoxybenzoate

C17H27NO3 — CID 115547094

IUPACethyl 2-amino-3-octoxybenzoate
SMILESCCCCCCCCOc1cccc(C(=O)OCC)c1N
InChIInChI=1S/C17H27NO3/c1-3-5-6-7-8-9-13-21-15-12-10-11-14(16(15)18)17(19)20-4-2/h10-12H,3-9,13,18H2,1-2H3
InChIKeyUDWIHXCNRZPSHN-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.18
Rot. Bonds10

About ethyl 2-amino-3-octoxybenzoate

ethyl 2-amino-3-octoxybenzoate (PubChem CID 115547094) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 2-amino-3-octoxybenzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-octoxybenzoate
PubChem CID115547094
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethyl 2-amino-3-octoxybenzoate
SMILESCCCCCCCCOc1cccc(C(=O)OCC)c1N
InChIInChI=1S/C17H27NO3/c1-3-5-6-7-8-9-13-21-15-12-10-11-14(16(15)18)17(19)20-4-2/h10-12H,3-9,13,18H2,1-2H3
InChIKeyUDWIHXCNRZPSHN-UHFFFAOYSA-N
XLogP4.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-3-octoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-octoxybenzoic acid
CID 113333300
methyl 2-amino-3-butoxybenzoate
CID 61039982
dodecyl 2-dodecoxybenzoate
CID 57240468
2-amino-3-butoxybenzoic acid
CID 61039870
hexyl 2-hexoxybenzoate
CID 86163108
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
hexyl 2-butoxybenzoate
CID 70562326
nonyl 2-amino-3-chlorobenzoate
CID 115547766
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
3-hexoxy-2-methylbenzoic acid
CID 82826739
pentyl 2-propoxybenzoate
CID 70564677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-octoxybenzoate?
The IUPAC name of ethyl 2-amino-3-octoxybenzoate (CID 115547094) is ethyl 2-amino-3-octoxybenzoate.
What is the SMILES notation for ethyl 2-amino-3-octoxybenzoate?
The canonical SMILES for ethyl 2-amino-3-octoxybenzoate is CCCCCCCCOc1cccc(C(=O)OCC)c1N.
What is the InChIKey of ethyl 2-amino-3-octoxybenzoate?
The InChIKey is UDWIHXCNRZPSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-3-5-6-7-8-9-13-21-15-12-10-11-14(16(15)18)17(19)20-4-2/h10-12H,3-9,13,18H2,1-2H3.
What are the key properties of ethyl 2-amino-3-octoxybenzoate?
ethyl 2-amino-3-octoxybenzoate has a molecular weight of 293.41 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-octoxybenzoate is sourced from PubChem (CID 115547094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).