2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid

C17H27NO2 — CID 79484218

IUPAC2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid
SMILESCCC(CC)N(CC(C)C)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C17H27NO2/c1-6-14(7-2)18(11-12(3)4)15-8-9-16(17(19)20)13(5)10-15/h8-10,12,14H,6-7,11H2,1-5H3,(H,19,20)
InChIKeyFEZYFCQBXSXWOA-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.34
Rot. Bonds7

About 2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid

2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid (PubChem CID 79484218) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid
PubChem CID79484218
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid
SMILESCCC(CC)N(CC(C)C)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C17H27NO2/c1-6-14(7-2)18(11-12(3)4)15-8-9-16(17(19)20)13(5)10-15/h8-10,12,14H,6-7,11H2,1-5H3,(H,19,20)
InChIKeyFEZYFCQBXSXWOA-UHFFFAOYSA-N
XLogP4.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid?
The IUPAC name of 2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid (CID 79484218) is 2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid is CCC(CC)N(CC(C)C)c1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid?
The InChIKey is FEZYFCQBXSXWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-6-14(7-2)18(11-12(3)4)15-8-9-16(17(19)20)13(5)10-15/h8-10,12,14H,6-7,11H2,1-5H3,(H,19,20).
What are the key properties of 2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid?
2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid has a molecular weight of 277.41 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid is sourced from PubChem (CID 79484218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).