3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid

C13H19NO3 — CID 175811829

IUPAC3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid
SMILESCOC(C)(C)C(C)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(13(2,3)17-4)14-11-7-5-6-10(8-11)12(15)16/h5-9,14H,1-4H3,(H,15,16)
InChIKeyQEWWZDRVTHKQKC-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.61
Rot. Bonds5

About 3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid

3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid (PubChem CID 175811829) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid
PubChem CID175811829
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid
SMILESCOC(C)(C)C(C)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(13(2,3)17-4)14-11-7-5-6-10(8-11)12(15)16/h5-9,14H,1-4H3,(H,15,16)
InChIKeyQEWWZDRVTHKQKC-UHFFFAOYSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(but-3-yn-2-ylamino)benzoic acid
CID 102823454
ethane;3-hydrazinylbenzoic acid
CID 142968377
3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
CID 10636518
3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid
CID 43321862
3-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 43139392
methyl 2-(3-carbamoylanilino)propanoate
CID 66174696
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
3-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 63098734
3-(hex-4-yn-2-ylamino)benzoic acid
CID 57082596
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43321836

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid (CID 175811829) is 3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid is COC(C)(C)C(C)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid?
The InChIKey is QEWWZDRVTHKQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(13(2,3)17-4)14-11-7-5-6-10(8-11)12(15)16/h5-9,14H,1-4H3,(H,15,16).
What are the key properties of 3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid?
3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 175811829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).