methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate

C17H26ClNO2 — CID 114868098

IUPACmethyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate
SMILESCOC(=O)C(CC(C)C)(CC(C)C)Nc1ccccc1Cl
InChIInChI=1S/C17H26ClNO2/c1-12(2)10-17(11-13(3)4,16(20)21-5)19-15-9-7-6-8-14(15)18/h6-9,12-13,19H,10-11H2,1-5H3
InChIKeyKOBITFJBSVWKCW-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.76
Rot. Bonds7

About methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate

methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate (PubChem CID 114868098) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate
PubChem CID114868098
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Namemethyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate
SMILESCOC(=O)C(CC(C)C)(CC(C)C)Nc1ccccc1Cl
InChIInChI=1S/C17H26ClNO2/c1-12(2)10-17(11-13(3)4,16(20)21-5)19-15-9-7-6-8-14(15)18/h6-9,12-13,19H,10-11H2,1-5H3
InChIKeyKOBITFJBSVWKCW-UHFFFAOYSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868116
methyl 2-(2-chloroanilino)-2-methylpropanoate
CID 60990978
2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentan-1-ol
CID 114868606
ethyl 2-(2-chloroanilino)-3-methoxy-2-methylbutanoate
CID 113481768
methyl 2-ethyl-2-(2-methoxyanilino)-4-methylhexanoate
CID 60993162
methyl 2-ethyl-2-(2-fluoroanilino)-4-methylhexanoate
CID 60993327
methyl 2-(2-chloroanilino)-2-pyridin-4-ylpropanoate
CID 60992065
methyl 2-(2-chloroanilino)-2-(2-fluorophenyl)propanoate
CID 60992066
ethyl 2-anilino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868091
methyl 2-ethyl-2-(2-fluoroanilino)butanoate
CID 54890887
methyl 2-ethyl-2-(2-methoxyanilino)butanoate
CID 54890267
methyl (2S)-2-[(2-chlorophenyl)carbamoylamino]propanoate
CID 940051

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate?
The IUPAC name of methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate (CID 114868098) is methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate.
What is the SMILES notation for methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate?
The canonical SMILES for methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate is COC(=O)C(CC(C)C)(CC(C)C)Nc1ccccc1Cl.
What is the InChIKey of methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate?
The InChIKey is KOBITFJBSVWKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-12(2)10-17(11-13(3)4,16(20)21-5)19-15-9-7-6-8-14(15)18/h6-9,12-13,19H,10-11H2,1-5H3.
What are the key properties of methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate?
methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate has a molecular weight of 311.85 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloroanilino)-4-methyl-2-(2-methylpropyl)pentanoate is sourced from PubChem (CID 114868098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).