4-(2,3-dimethylbutylamino)benzoic acid

C13H19NO2 — CID 64599150

IUPAC4-(2,3-dimethylbutylamino)benzoic acid
SMILESCC(C)C(C)CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)10(3)8-14-12-6-4-11(5-7-12)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16)
InChIKeyPICATYRKAVPSKJ-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.09
Rot. Bonds5

About 4-(2,3-dimethylbutylamino)benzoic acid

4-(2,3-dimethylbutylamino)benzoic acid (PubChem CID 64599150) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-(2,3-dimethylbutylamino)benzoic acid.

Molecular Properties

Compound Name4-(2,3-dimethylbutylamino)benzoic acid
PubChem CID64599150
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-(2,3-dimethylbutylamino)benzoic acid
SMILESCC(C)C(C)CNc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-9(2)10(3)8-14-12-6-4-11(5-7-12)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16)
InChIKeyPICATYRKAVPSKJ-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(methylsulfonylmethylamino)benzoic acid
CID 22346223
N-(2,3-dimethylbutyl)-4-(trifluoromethyl)aniline
CID 64597564
4-(2-methylpropylcarbamoylamino)benzoic acid
CID 39732866
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614
4-(4-methylpentylamino)benzoic acid
CID 63003341
N-(2,3-dimethylbutyl)-4-(propylamino)benzamide
CID 64581359
sodium 4-(hydroxymethylamino)benzoic acid
CID 54612470
N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline
CID 64596945
4-(12-methyltridecylamino)benzoic acid
CID 21057297
4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid
CID 14882907
4-(2-ethyldodecylamino)benzoic acid
CID 23457812
4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylbutylamino)benzoic acid?
The IUPAC name of 4-(2,3-dimethylbutylamino)benzoic acid (CID 64599150) is 4-(2,3-dimethylbutylamino)benzoic acid.
What is the SMILES notation for 4-(2,3-dimethylbutylamino)benzoic acid?
The canonical SMILES for 4-(2,3-dimethylbutylamino)benzoic acid is CC(C)C(C)CNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2,3-dimethylbutylamino)benzoic acid?
The InChIKey is PICATYRKAVPSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)10(3)8-14-12-6-4-11(5-7-12)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16).
What are the key properties of 4-(2,3-dimethylbutylamino)benzoic acid?
4-(2,3-dimethylbutylamino)benzoic acid has a molecular weight of 221.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbutylamino)benzoic acid is sourced from PubChem (CID 64599150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).