methyl 2-anilinooctanoate

C15H23NO2 — CID 54889679

IUPACmethyl 2-anilinooctanoate
SMILESCCCCCCC(Nc1ccccc1)C(=O)OC
InChIInChI=1S/C15H23NO2/c1-3-4-5-9-12-14(15(17)18-2)16-13-10-7-6-8-11-13/h6-8,10-11,14,16H,3-5,9,12H2,1-2H3
InChIKeyLDIYDUZGMDGNDN-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.61
Rot. Bonds8

About methyl 2-anilinooctanoate

methyl 2-anilinooctanoate (PubChem CID 54889679) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 2-anilinooctanoate.

Molecular Properties

Compound Namemethyl 2-anilinooctanoate
PubChem CID54889679
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 2-anilinooctanoate
SMILESCCCCCCC(Nc1ccccc1)C(=O)OC
InChIInChI=1S/C15H23NO2/c1-3-4-5-9-12-14(15(17)18-2)16-13-10-7-6-8-11-13/h6-8,10-11,14,16H,3-5,9,12H2,1-2H3
InChIKeyLDIYDUZGMDGNDN-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-anilinotridecanoate
CID 155931058
methyl 2-anilinopentanoate
CID 60992581
methyl 2-(4-chloroanilino)octanoate
CID 63525918
2-anilinoheptanamide
CID 61005049
methyl 2-(2-methylanilino)nonanoate
CID 63523567
methyl (2R)-2-anilinobutanoate
CID 51891380
methyl 2-(4-fluoroanilino)hexanoate
CID 61353749
methyl 2-(3-acetamidoanilino)hexanoate
CID 103868306
methyl 2-(3-bromoanilino)hexanoate
CID 61351760
N-tridecan-6-ylaniline
CID 151143089
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
2-(4-methylanilino)nonanoic acid
CID 63524441

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilinooctanoate?
The IUPAC name of methyl 2-anilinooctanoate (CID 54889679) is methyl 2-anilinooctanoate.
What is the SMILES notation for methyl 2-anilinooctanoate?
The canonical SMILES for methyl 2-anilinooctanoate is CCCCCCC(Nc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-anilinooctanoate?
The InChIKey is LDIYDUZGMDGNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-4-5-9-12-14(15(17)18-2)16-13-10-7-6-8-11-13/h6-8,10-11,14,16H,3-5,9,12H2,1-2H3.
What are the key properties of methyl 2-anilinooctanoate?
methyl 2-anilinooctanoate has a molecular weight of 249.35 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilinooctanoate is sourced from PubChem (CID 54889679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).