3-amino-4-(3-methylazetidin-1-yl)benzoic acid

C11H14N2O2 — CID 79688779

IUPAC3-amino-4-(3-methylazetidin-1-yl)benzoic acid
SMILESCC1CN(c2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C11H14N2O2/c1-7-5-13(6-7)10-3-2-8(11(14)15)4-9(10)12/h2-4,7H,5-6,12H2,1H3,(H,14,15)
InChIKeyMTYSSHKLGCSNTK-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.42
Rot. Bonds2

About 3-amino-4-(3-methylazetidin-1-yl)benzoic acid

3-amino-4-(3-methylazetidin-1-yl)benzoic acid (PubChem CID 79688779) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 3-amino-4-(3-methylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(3-methylazetidin-1-yl)benzoic acid
PubChem CID79688779
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name3-amino-4-(3-methylazetidin-1-yl)benzoic acid
SMILESCC1CN(c2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C11H14N2O2/c1-7-5-13(6-7)10-3-2-8(11(14)15)4-9(10)12/h2-4,7H,5-6,12H2,1H3,(H,14,15)
InChIKeyMTYSSHKLGCSNTK-UHFFFAOYSA-N
XLogP1.42
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081
3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid
CID 54888911
3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
CID 53214082
ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
CID 86319022
3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid
CID 61443681
3-amino-4-(5-methyl-3-oxopyrazolidin-1-yl)benzoic acid
CID 84698468
3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114063406
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid
CID 81108525
3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106321390
5-methyl-2-(3-methylazetidin-1-yl)benzoic acid
CID 79687790

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methylazetidin-1-yl)benzoic acid?
The IUPAC name of 3-amino-4-(3-methylazetidin-1-yl)benzoic acid (CID 79688779) is 3-amino-4-(3-methylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-4-(3-methylazetidin-1-yl)benzoic acid?
The canonical SMILES for 3-amino-4-(3-methylazetidin-1-yl)benzoic acid is CC1CN(c2ccc(C(=O)O)cc2N)C1.
What is the InChIKey of 3-amino-4-(3-methylazetidin-1-yl)benzoic acid?
The InChIKey is MTYSSHKLGCSNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7-5-13(6-7)10-3-2-8(11(14)15)4-9(10)12/h2-4,7H,5-6,12H2,1H3,(H,14,15).
What are the key properties of 3-amino-4-(3-methylazetidin-1-yl)benzoic acid?
3-amino-4-(3-methylazetidin-1-yl)benzoic acid has a molecular weight of 206.25 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79688779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).