ethyl 2-(2-amino-3-methylphenyl)octanoate

C17H27NO2 — CID 106987977

IUPACethyl 2-(2-amino-3-methylphenyl)octanoate
SMILESCCCCCCC(C(=O)OCC)c1cccc(C)c1N
InChIInChI=1S/C17H27NO2/c1-4-6-7-8-11-15(17(19)20-5-2)14-12-9-10-13(3)16(14)18/h9-10,12,15H,4-8,11,18H2,1-3H3
InChIKeyFQDLUAYBTGNJFH-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.19
Rot. Bonds8

About ethyl 2-(2-amino-3-methylphenyl)octanoate

ethyl 2-(2-amino-3-methylphenyl)octanoate (PubChem CID 106987977) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is ethyl 2-(2-amino-3-methylphenyl)octanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-3-methylphenyl)octanoate
PubChem CID106987977
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameethyl 2-(2-amino-3-methylphenyl)octanoate
SMILESCCCCCCC(C(=O)OCC)c1cccc(C)c1N
InChIInChI=1S/C17H27NO2/c1-4-6-7-8-11-15(17(19)20-5-2)14-12-9-10-13(3)16(14)18/h9-10,12,15H,4-8,11,18H2,1-3H3
InChIKeyFQDLUAYBTGNJFH-UHFFFAOYSA-N
XLogP4.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
CID 21267009
CID 21267009
2-(2-amino-3-fluorophenyl)decanoic acid
CID 106820197
2-(2-amino-3-fluorophenyl)heptanoic acid
CID 106987341
2-(2-amino-3-bromophenyl)decanoic acid
CID 106987429
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
2,6-dimethylaniline;hexane-1,1-diol
CID 174640361
2-(2-amino-3-nitrophenyl)octanoic acid
CID 106987303
1-(2-fluoro-3-methylphenyl)undecan-1-ol
CID 115789168
ethyl 2-(2-amino-3-chlorophenyl)butanoate
CID 106988100
2-(2-aminophenyl)octanamide
CID 141183798
1-(2-fluoro-3-methylphenyl)octylhydrazine
CID 105293647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-3-methylphenyl)octanoate?
The IUPAC name of ethyl 2-(2-amino-3-methylphenyl)octanoate (CID 106987977) is ethyl 2-(2-amino-3-methylphenyl)octanoate.
What is the SMILES notation for ethyl 2-(2-amino-3-methylphenyl)octanoate?
The canonical SMILES for ethyl 2-(2-amino-3-methylphenyl)octanoate is CCCCCCC(C(=O)OCC)c1cccc(C)c1N.
What is the InChIKey of ethyl 2-(2-amino-3-methylphenyl)octanoate?
The InChIKey is FQDLUAYBTGNJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-6-7-8-11-15(17(19)20-5-2)14-12-9-10-13(3)16(14)18/h9-10,12,15H,4-8,11,18H2,1-3H3.
What are the key properties of ethyl 2-(2-amino-3-methylphenyl)octanoate?
ethyl 2-(2-amino-3-methylphenyl)octanoate has a molecular weight of 277.41 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-3-methylphenyl)octanoate is sourced from PubChem (CID 106987977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).