3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid

C14H20N2O2 — CID 114550836

IUPAC3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid
SMILESCC1(C)CCC(Nc2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C14H20N2O2/c1-14(2)6-5-10(8-14)16-12-4-3-9(13(17)18)7-11(12)15/h3-4,7,10,16H,5-6,8,15H2,1-2H3,(H,17,18)
InChIKeyJOAGFVMTZQXFKE-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.96
Rot. Bonds3

About 3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid

3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid (PubChem CID 114550836) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid
PubChem CID114550836
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid
SMILESCC1(C)CCC(Nc2ccc(C(=O)O)cc2N)C1
InChIInChI=1S/C14H20N2O2/c1-14(2)6-5-10(8-14)16-12-4-3-9(13(17)18)7-11(12)15/h3-4,7,10,16H,5-6,8,15H2,1-2H3,(H,17,18)
InChIKeyJOAGFVMTZQXFKE-UHFFFAOYSA-N
XLogP2.96
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid (CID 114550836) is 3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid is CC1(C)CCC(Nc2ccc(C(=O)O)cc2N)C1.
What is the InChIKey of 3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid?
The InChIKey is JOAGFVMTZQXFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2)6-5-10(8-14)16-12-4-3-9(13(17)18)7-11(12)15/h3-4,7,10,16H,5-6,8,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid?
3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid is sourced from PubChem (CID 114550836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).