methyl 2-methyl-2-(3-methylanilino)octanoate

C17H27NO2 — CID 63524625

IUPACmethyl 2-methyl-2-(3-methylanilino)octanoate
SMILESCCCCCCC(C)(Nc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C17H27NO2/c1-5-6-7-8-12-17(3,16(19)20-4)18-15-11-9-10-14(2)13-15/h9-11,13,18H,5-8,12H2,1-4H3
InChIKeyKKVPTXFDHGFOAH-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.31
Rot. Bonds8

About methyl 2-methyl-2-(3-methylanilino)octanoate

methyl 2-methyl-2-(3-methylanilino)octanoate (PubChem CID 63524625) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 2-methyl-2-(3-methylanilino)octanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(3-methylanilino)octanoate
PubChem CID63524625
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 2-methyl-2-(3-methylanilino)octanoate
SMILESCCCCCCC(C)(Nc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C17H27NO2/c1-5-6-7-8-12-17(3,16(19)20-4)18-15-11-9-10-14(2)13-15/h9-11,13,18H,5-8,12H2,1-4H3
InChIKeyKKVPTXFDHGFOAH-UHFFFAOYSA-N
XLogP4.31
TPSA38.33 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 ≤ 54.31
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

2-methyl-2-(3-methylanilino)nonanoic acid
CID 60994073
methyl 2-anilino-2-methyloctanoate
CID 54890030
methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate
CID 116535546
methyl 3-methoxy-2-methyl-2-(3-methylanilino)propanoate
CID 62535893
methyl 4-methoxy-2,4-dimethyl-2-(3-methylanilino)pentanoate
CID 60994642
ethyl 2-anilino-2-methylheptanoate
CID 80558019
2-(3-methoxyanilino)-2-methyloctanamide
CID 61005310
methyl 2-methyl-2-(2-methylanilino)heptanoate
CID 80558078
methyl 2-(2-fluoroanilino)-2-methylnonanoate
CID 63525929
ethyl 2-(3-methylanilino)-2-propylpentanoate
CID 63525337
methyl 2-(2-fluoroanilino)-2-methylheptanoate
CID 80557964
methyl 2-(3-chloroanilino)-2-methylbutanoate
CID 60990615

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(3-methylanilino)octanoate?
The IUPAC name of methyl 2-methyl-2-(3-methylanilino)octanoate (CID 63524625) is methyl 2-methyl-2-(3-methylanilino)octanoate.
What is the SMILES notation for methyl 2-methyl-2-(3-methylanilino)octanoate?
The canonical SMILES for methyl 2-methyl-2-(3-methylanilino)octanoate is CCCCCCC(C)(Nc1cccc(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(3-methylanilino)octanoate?
The InChIKey is KKVPTXFDHGFOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-6-7-8-12-17(3,16(19)20-4)18-15-11-9-10-14(2)13-15/h9-11,13,18H,5-8,12H2,1-4H3.
What are the key properties of methyl 2-methyl-2-(3-methylanilino)octanoate?
methyl 2-methyl-2-(3-methylanilino)octanoate has a molecular weight of 277.41 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(3-methylanilino)octanoate is sourced from PubChem (CID 63524625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).