3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid

C14H20N2O3 — CID 114120699

IUPAC3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid
SMILESCOC1CC(Nc2c(N)cccc2C(=O)O)C1(C)C
InChIInChI=1S/C14H20N2O3/c1-14(2)10(7-11(14)19-3)16-12-8(13(17)18)5-4-6-9(12)15/h4-6,10-11,16H,7,15H2,1-3H3,(H,17,18)
InChIKeyKRUZSRGDINIPGH-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.19
Rot. Bonds4

About 3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid

3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid (PubChem CID 114120699) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid
PubChem CID114120699
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid
SMILESCOC1CC(Nc2c(N)cccc2C(=O)O)C1(C)C
InChIInChI=1S/C14H20N2O3/c1-14(2)10(7-11(14)19-3)16-12-8(13(17)18)5-4-6-9(12)15/h4-6,10-11,16H,7,15H2,1-3H3,(H,17,18)
InChIKeyKRUZSRGDINIPGH-UHFFFAOYSA-N
XLogP2.19
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid?
The IUPAC name of 3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid (CID 114120699) is 3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid?
The canonical SMILES for 3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid is COC1CC(Nc2c(N)cccc2C(=O)O)C1(C)C.
What is the InChIKey of 3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid?
The InChIKey is KRUZSRGDINIPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2)10(7-11(14)19-3)16-12-8(13(17)18)5-4-6-9(12)15/h4-6,10-11,16H,7,15H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid?
3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3-methoxy-2,2-dimethylcyclobutyl)amino]benzoic acid is sourced from PubChem (CID 114120699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).