2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid

C16H25NO2 — CID 102906578

IUPAC2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
SMILESCc1cc(NCC(C(C)C)C(C)C)ccc1C(=O)O
InChIInChI=1S/C16H25NO2/c1-10(2)15(11(3)4)9-17-13-6-7-14(16(18)19)12(5)8-13/h6-8,10-11,15,17H,9H2,1-5H3,(H,18,19)
InChIKeyOWORPMYLZSRRGC-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.03
Rot. Bonds6

About 2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid

2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid (PubChem CID 102906578) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
PubChem CID102906578
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
SMILESCc1cc(NCC(C(C)C)C(C)C)ccc1C(=O)O
InChIInChI=1S/C16H25NO2/c1-10(2)15(11(3)4)9-17-13-6-7-14(16(18)19)12(5)8-13/h6-8,10-11,15,17H,9H2,1-5H3,(H,18,19)
InChIKeyOWORPMYLZSRRGC-UHFFFAOYSA-N
XLogP4.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
4-[2-(2-hydroxyethyl)pentylamino]-2-methylbenzoic acid
CID 106115605
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 81281565
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
4-[(3-methyl-2-propan-2-ylbutyl)amino]pyridine-2-carboxylic acid
CID 102906568
4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
CID 81273308
2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid
CID 106329957
2-methyl-4-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106339855
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
CID 115455537
4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
CID 107575463

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid?
The IUPAC name of 2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid (CID 102906578) is 2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid is Cc1cc(NCC(C(C)C)C(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid?
The InChIKey is OWORPMYLZSRRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-10(2)15(11(3)4)9-17-13-6-7-14(16(18)19)12(5)8-13/h6-8,10-11,15,17H,9H2,1-5H3,(H,18,19).
What are the key properties of 2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid?
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid has a molecular weight of 263.38 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid is sourced from PubChem (CID 102906578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).