3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid

C16H22N2O3 — CID 107174912

IUPAC3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid
SMILESCN(C(=O)C1CCCC1(C)C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C16H22N2O3/c1-16(2)8-4-5-11(16)14(19)18(3)13-7-6-10(15(20)21)9-12(13)17/h6-7,9,11H,4-5,8,17H2,1-3H3,(H,20,21)
InChIKeyHHQURAHIHYHAJI-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.76
Rot. Bonds3

About 3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid

3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid (PubChem CID 107174912) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid
PubChem CID107174912
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid
SMILESCN(C(=O)C1CCCC1(C)C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C16H22N2O3/c1-16(2)8-4-5-11(16)14(19)18(3)13-7-6-10(15(20)21)9-12(13)17/h6-7,9,11H,4-5,8,17H2,1-3H3,(H,20,21)
InChIKeyHHQURAHIHYHAJI-UHFFFAOYSA-N
XLogP2.76
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.76
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-[cyclohexyl(methyl)amino]benzoic acid
CID 54888169
3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid
CID 63117684
4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid
CID 107175270
3-amino-4-[2,2-dimethylpropanoyl(methyl)amino]benzoic acid
CID 63117218
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
N,2,2-trimethyl-N-(4-sulfamoylphenyl)cyclopentane-1-carboxamide
CID 107182878
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
3-amino-4-[(2-methoxy-2-methylpropanoyl)-methylamino]benzoic acid
CID 103017875
N-[4-(aminomethyl)phenyl]-N,2,2-trimethylcyclohexane-1-carboxamide
CID 107174541
N-(3-cyanophenyl)-N,2,2-trimethylcyclopentane-1-carboxamide
CID 104917093
4-amino-3-(dimethylamino)benzoic acid
CID 82785522

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid?
The IUPAC name of 3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid (CID 107174912) is 3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid is CN(C(=O)C1CCCC1(C)C)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid?
The InChIKey is HHQURAHIHYHAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2)8-4-5-11(16)14(19)18(3)13-7-6-10(15(20)21)9-12(13)17/h6-7,9,11H,4-5,8,17H2,1-3H3,(H,20,21).
What are the key properties of 3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid?
3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid is sourced from PubChem (CID 107174912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).