2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid

C14H21NO2 — CID 106329957

IUPAC2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid
SMILESCCC(C)(CC)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C14H21NO2/c1-5-14(4,6-2)15-11-7-8-12(13(16)17)10(3)9-11/h7-9,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyMGVUDDUYLUZCAQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.68
Rot. Bonds5

About 2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid

2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid (PubChem CID 106329957) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid
PubChem CID106329957
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid
SMILESCCC(C)(CC)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C14H21NO2/c1-5-14(4,6-2)15-11-7-8-12(13(16)17)10(3)9-11/h7-9,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyMGVUDDUYLUZCAQ-UHFFFAOYSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid (CID 106329957) is 2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid is CCC(C)(CC)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid?
The InChIKey is MGVUDDUYLUZCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-14(4,6-2)15-11-7-8-12(13(16)17)10(3)9-11/h7-9,15H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid?
2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid is sourced from PubChem (CID 106329957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).