2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid

C15H23NO2 — CID 55223582

IUPAC2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid
SMILESCC(C)(C)CC(C)(C)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H23NO2/c1-14(2,3)10-15(4,5)16-12-9-7-6-8-11(12)13(17)18/h6-9,16H,10H2,1-5H3,(H,17,18)
InChIKeyRXMDIDROBBBWCD-UHFFFAOYSA-N
MW249.35 g/mol
LogP4.01
Rot. Bonds4

About 2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid

2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid (PubChem CID 55223582) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid
PubChem CID55223582
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid
SMILESCC(C)(C)CC(C)(C)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H23NO2/c1-14(2,3)10-15(4,5)16-12-9-7-6-8-11(12)13(17)18/h6-9,16H,10H2,1-5H3,(H,17,18)
InChIKeyRXMDIDROBBBWCD-UHFFFAOYSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-hydroxypentan-3-ylamino)benzoic acid
CID 175069795
2-amino-3-(2,4,4-trimethylpentan-2-ylamino)benzamide
CID 115545611
2-hydroxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 54943331
6-(2,4,4-trimethylpentan-2-ylamino)pyridine-2-carboxylic acid
CID 62240234
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
CID 170843062
CID 170843062
2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid
CID 88519141
CID 66717184
CID 66717184
2-(2-methylsulfonylethylamino)benzoic acid
CID 62230522
2-[[2-(ethylamino)benzoyl]amino]benzoic acid
CID 14221255
2-(tetradecylamino)benzoic acid
CID 15090293
2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 1241760

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid?
The IUPAC name of 2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid (CID 55223582) is 2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid?
The canonical SMILES for 2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid is CC(C)(C)CC(C)(C)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid?
The InChIKey is RXMDIDROBBBWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-14(2,3)10-15(4,5)16-12-9-7-6-8-11(12)13(17)18/h6-9,16H,10H2,1-5H3,(H,17,18).
What are the key properties of 2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid?
2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid has a molecular weight of 249.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid is sourced from PubChem (CID 55223582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).