methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate

C16H23NO2 — CID 114276044

IUPACmethyl 2-cyclopropyl-2-(2-methylanilino)pentanoate
SMILESCCCC(Nc1ccccc1C)(C(=O)OC)C1CC1
InChIInChI=1S/C16H23NO2/c1-4-11-16(13-9-10-13,15(18)19-3)17-14-8-6-5-7-12(14)2/h5-8,13,17H,4,9-11H2,1-3H3
InChIKeyVLXHWTZTDBOVNK-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.53
Rot. Bonds6

About methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate

methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate (PubChem CID 114276044) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(2-methylanilino)pentanoate
PubChem CID114276044
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 2-cyclopropyl-2-(2-methylanilino)pentanoate
SMILESCCCC(Nc1ccccc1C)(C(=O)OC)C1CC1
InChIInChI=1S/C16H23NO2/c1-4-11-16(13-9-10-13,15(18)19-3)17-14-8-6-5-7-12(14)2/h5-8,13,17H,4,9-11H2,1-3H3
InChIKeyVLXHWTZTDBOVNK-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate?
The IUPAC name of methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate (CID 114276044) is methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate is CCCC(Nc1ccccc1C)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate?
The InChIKey is VLXHWTZTDBOVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-11-16(13-9-10-13,15(18)19-3)17-14-8-6-5-7-12(14)2/h5-8,13,17H,4,9-11H2,1-3H3.
What are the key properties of methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate?
methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate has a molecular weight of 261.37 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate is sourced from PubChem (CID 114276044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).