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

C13H19NO2 — CID 43736098

IUPAC3-methyl-4-(pentan-2-ylamino)benzoic acid
SMILESCCCC(C)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C13H19NO2/c1-4-5-10(3)14-12-7-6-11(13(15)16)8-9(12)2/h6-8,10,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyQZBMEERCUJEGQR-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.29
Rot. Bonds5

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

3-methyl-4-(pentan-2-ylamino)benzoic acid (PubChem CID 43736098) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-methyl-4-(pentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(pentan-2-ylamino)benzoic acid
PubChem CID43736098
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-methyl-4-(pentan-2-ylamino)benzoic acid
SMILESCCCC(C)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C13H19NO2/c1-4-5-10(3)14-12-7-6-11(13(15)16)8-9(12)2/h6-8,10,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyQZBMEERCUJEGQR-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082
3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534457
3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
CID 79250551
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
3-bromo-4-(heptan-2-ylamino)benzoic acid
CID 82800896
4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
CID 62709297
3-(3-methylbutylsulfamoyl)-4-(pentan-2-ylamino)benzoic acid
CID 132653829
4-(ethylamino)-3-methyl-N-pentan-2-ylbenzamide
CID 55161115
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(pentan-2-ylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(pentan-2-ylamino)benzoic acid (CID 43736098) is 3-methyl-4-(pentan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(pentan-2-ylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(pentan-2-ylamino)benzoic acid is CCCC(C)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 3-methyl-4-(pentan-2-ylamino)benzoic acid?
The InChIKey is QZBMEERCUJEGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-5-10(3)14-12-7-6-11(13(15)16)8-9(12)2/h6-8,10,14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-4-(pentan-2-ylamino)benzoic acid?
3-methyl-4-(pentan-2-ylamino)benzoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(pentan-2-ylamino)benzoic acid is sourced from PubChem (CID 43736098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).