ethyl 2-anilino-2-methylheptanoate

C16H25NO2 — CID 80558019

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

About ethyl 2-anilino-2-methylheptanoate

ethyl 2-anilino-2-methylheptanoate (PubChem CID 80558019) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl 2-anilino-2-methylheptanoate.

Molecular Properties

Compound Nameethyl 2-anilino-2-methylheptanoate
PubChem CID80558019
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameethyl 2-anilino-2-methylheptanoate
SMILESCCCCCC(C)(Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H25NO2/c1-4-6-10-13-16(3,15(18)19-5-2)17-14-11-8-7-9-12-14/h7-9,11-12,17H,4-6,10,13H2,1-3H3
InChIKeyWWBSKYVKBGVDKR-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

methyl 2-anilino-2-methyloctanoate
CID 54890030
ethyl 2-methyl-2-(4-methylanilino)pentanoate
CID 54889848
methyl 2-methyl-2-(3-methylanilino)octanoate
CID 63524625
ethyl 2-(4-chloroanilino)-2-methylpentanoate
CID 54890839
ethyl 2-(3-fluoroanilino)-2-methylpentanoate
CID 54890603
methyl 2-methyl-2-(2-methylanilino)heptanoate
CID 80558078
2-methyl-2-(3-methylanilino)nonanoic acid
CID 60994073
2-anilino-2-methylpentanoic acid
CID 60992039
2-anilino-2-decyltridecanoic acid
CID 139977207
2-(4-bromoanilino)-2-methylnonanoic acid
CID 60993267
ethyl 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
CID 59200602
N-(2-methyltridecan-2-yl)aniline
CID 67784312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-2-methylheptanoate?
The IUPAC name of ethyl 2-anilino-2-methylheptanoate (CID 80558019) is ethyl 2-anilino-2-methylheptanoate.
What is the SMILES notation for ethyl 2-anilino-2-methylheptanoate?
The canonical SMILES for ethyl 2-anilino-2-methylheptanoate is CCCCCC(C)(Nc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-anilino-2-methylheptanoate?
The InChIKey is WWBSKYVKBGVDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-6-10-13-16(3,15(18)19-5-2)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 ethyl 2-anilino-2-methylheptanoate?
ethyl 2-anilino-2-methylheptanoate 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 ethyl 2-anilino-2-methylheptanoate is sourced from PubChem (CID 80558019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).