methyl 2-anilino-2-methyloctanoate

C16H25NO2 — CID 54890030

IUPACmethyl 2-anilino-2-methyloctanoate
SMILESCCCCCCC(C)(Nc1ccccc1)C(=O)OC
InChIInChI=1S/C16H25NO2/c1-4-5-6-10-13-16(2,15(18)19-3)17-14-11-8-7-9-12-14/h7-9,11-12,17H,4-6,10,13H2,1-3H3
InChIKeyQGOGLOCVKRNYBL-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.00
Rot. Bonds8

About methyl 2-anilino-2-methyloctanoate

methyl 2-anilino-2-methyloctanoate (PubChem CID 54890030) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 2-anilino-2-methyloctanoate.

Molecular Properties

Compound Namemethyl 2-anilino-2-methyloctanoate
PubChem CID54890030
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 2-anilino-2-methyloctanoate
SMILESCCCCCCC(C)(Nc1ccccc1)C(=O)OC
InChIInChI=1S/C16H25NO2/c1-4-5-6-10-13-16(2,15(18)19-3)17-14-11-8-7-9-12-14/h7-9,11-12,17H,4-6,10,13H2,1-3H3
InChIKeyQGOGLOCVKRNYBL-UHFFFAOYSA-N
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.00
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 2-anilino-2-methylheptanoate
CID 80558019
methyl 2-methyl-2-(3-methylanilino)octanoate
CID 63524625
methyl 2-(2-fluoroanilino)-2-methylnonanoate
CID 63525929
methyl 2-methyl-2-(2-methylanilino)heptanoate
CID 80558078
methyl 2-(2-fluoroanilino)-2-methylheptanoate
CID 80557964
2-methyl-2-(3-methylanilino)nonanoic acid
CID 60994073
2-anilino-2-decyltridecanoic acid
CID 139977207
2-(4-bromoanilino)-2-methylnonanoic acid
CID 60993267
2-anilino-2-methylpentanoic acid
CID 60992039
N-(2-methyltridecan-2-yl)aniline
CID 67784312
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065
2-(3-methoxyanilino)-2-methyloctanamide
CID 61005310

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-2-methyloctanoate?
The IUPAC name of methyl 2-anilino-2-methyloctanoate (CID 54890030) is methyl 2-anilino-2-methyloctanoate.
What is the SMILES notation for methyl 2-anilino-2-methyloctanoate?
The canonical SMILES for methyl 2-anilino-2-methyloctanoate is CCCCCCC(C)(Nc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-anilino-2-methyloctanoate?
The InChIKey is QGOGLOCVKRNYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-5-6-10-13-16(2,15(18)19-3)17-14-11-8-7-9-12-14/h7-9,11-12,17H,4-6,10,13H2,1-3H3.
What are the key properties of methyl 2-anilino-2-methyloctanoate?
methyl 2-anilino-2-methyloctanoate has a molecular weight of 263.38 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-2-methyloctanoate is sourced from PubChem (CID 54890030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).