3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid

C14H20N2O3 — CID 112579411

IUPAC3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid
SMILESCC1(C)CC(Nc2c(N)cccc2C(=O)O)CCO1
InChIInChI=1S/C14H20N2O3/c1-14(2)8-9(6-7-19-14)16-12-10(13(17)18)4-3-5-11(12)15/h3-5,9,16H,6-8,15H2,1-2H3,(H,17,18)
InChIKeyBRNNZBOEEKZAPP-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.34
Rot. Bonds3

About 3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid

3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid (PubChem CID 112579411) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid
PubChem CID112579411
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid
SMILESCC1(C)CC(Nc2c(N)cccc2C(=O)O)CCO1
InChIInChI=1S/C14H20N2O3/c1-14(2)8-9(6-7-19-14)16-12-10(13(17)18)4-3-5-11(12)15/h3-5,9,16H,6-8,15H2,1-2H3,(H,17,18)
InChIKeyBRNNZBOEEKZAPP-UHFFFAOYSA-N
XLogP2.34
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid?
The IUPAC name of 3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid (CID 112579411) is 3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid?
The canonical SMILES for 3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid is CC1(C)CC(Nc2c(N)cccc2C(=O)O)CCO1.
What is the InChIKey of 3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid?
The InChIKey is BRNNZBOEEKZAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2)8-9(6-7-19-14)16-12-10(13(17)18)4-3-5-11(12)15/h3-5,9,16H,6-8,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid?
3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2,2-dimethyloxan-4-yl)amino]benzoic acid is sourced from PubChem (CID 112579411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).