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

C17H26BrNO2 — CID 114868116

IUPACmethyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate
SMILESCOC(=O)C(CC(C)C)(CC(C)C)Nc1ccccc1Br
InChIInChI=1S/C17H26BrNO2/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
InChIKeyXPIHTMCKSWMCJE-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.86
Rot. Bonds7

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

methyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate (PubChem CID 114868116) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is methyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate
PubChem CID114868116
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Namemethyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate
SMILESCOC(=O)C(CC(C)C)(CC(C)C)Nc1ccccc1Br
InChIInChI=1S/C17H26BrNO2/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
InChIKeyXPIHTMCKSWMCJE-UHFFFAOYSA-N
XLogP4.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate?
The IUPAC name of methyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate (CID 114868116) is methyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate.
What is the SMILES notation for methyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate?
The canonical SMILES for methyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate is COC(=O)C(CC(C)C)(CC(C)C)Nc1ccccc1Br.
What is the InChIKey of methyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate?
The InChIKey is XPIHTMCKSWMCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/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-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate?
methyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate has a molecular weight of 356.30 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate is sourced from PubChem (CID 114868116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).