methyl 3-anilino-2,2-dimethyloctanoate

C17H27NO2 — CID 11357898

IUPACmethyl 3-anilino-2,2-dimethyloctanoate
SMILESCCCCCC(Nc1ccccc1)C(C)(C)C(=O)OC
InChIInChI=1S/C17H27NO2/c1-5-6-8-13-15(17(2,3)16(19)20-4)18-14-11-9-7-10-12-14/h7,9-12,15,18H,5-6,8,13H2,1-4H3
InChIKeyCDRZFKPYWOAOSE-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.25
Rot. Bonds8

About methyl 3-anilino-2,2-dimethyloctanoate

methyl 3-anilino-2,2-dimethyloctanoate (PubChem CID 11357898) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 3-anilino-2,2-dimethyloctanoate.

Molecular Properties

Compound Namemethyl 3-anilino-2,2-dimethyloctanoate
PubChem CID11357898
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 3-anilino-2,2-dimethyloctanoate
SMILESCCCCCC(Nc1ccccc1)C(C)(C)C(=O)OC
InChIInChI=1S/C17H27NO2/c1-5-6-8-13-15(17(2,3)16(19)20-4)18-14-11-9-7-10-12-14/h7,9-12,15,18H,5-6,8,13H2,1-4H3
InChIKeyCDRZFKPYWOAOSE-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
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

methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate
CID 100984797
methyl 2-anilinooctanoate
CID 54889679
N-tridecan-6-ylaniline
CID 151143089
ethyl (2R)-2-anilinotridecanoate
CID 155931058
(2S)-2-anilinooctan-1-ol
CID 135056963
2-anilinoheptanamide
CID 61005049
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
N-undecan-3-ylaniline
CID 171755615
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
methyl 2-anilino-2-methyloctanoate
CID 54890030
1-N,2-N-diphenyldodecane-1,2-diamine
CID 10784226
methyl 5-anilino-6,6,6-trifluorohexanoate
CID 46193888

Frequently Asked Questions

What is the IUPAC name of methyl 3-anilino-2,2-dimethyloctanoate?
The IUPAC name of methyl 3-anilino-2,2-dimethyloctanoate (CID 11357898) is methyl 3-anilino-2,2-dimethyloctanoate.
What is the SMILES notation for methyl 3-anilino-2,2-dimethyloctanoate?
The canonical SMILES for methyl 3-anilino-2,2-dimethyloctanoate is CCCCCC(Nc1ccccc1)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-anilino-2,2-dimethyloctanoate?
The InChIKey is CDRZFKPYWOAOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-6-8-13-15(17(2,3)16(19)20-4)18-14-11-9-7-10-12-14/h7,9-12,15,18H,5-6,8,13H2,1-4H3.
What are the key properties of methyl 3-anilino-2,2-dimethyloctanoate?
methyl 3-anilino-2,2-dimethyloctanoate has a molecular weight of 277.41 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-anilino-2,2-dimethyloctanoate is sourced from PubChem (CID 11357898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).