5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid

C15H22N2O2 — CID 12784702

IUPAC5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
SMILESCC(C)C1CCN(c2ccc(N)cc2C(=O)O)CC1
InChIInChI=1S/C15H22N2O2/c1-10(2)11-5-7-17(8-6-11)14-4-3-12(16)9-13(14)15(18)19/h3-4,9-11H,5-8,16H2,1-2H3,(H,18,19)
InChIKeyLMYWMYGRWGMFEA-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.84
Rot. Bonds3

About 5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid

5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid (PubChem CID 12784702) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
PubChem CID12784702
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
SMILESCC(C)C1CCN(c2ccc(N)cc2C(=O)O)CC1
InChIInChI=1S/C15H22N2O2/c1-10(2)11-5-7-17(8-6-11)14-4-3-12(16)9-13(14)15(18)19/h3-4,9-11H,5-8,16H2,1-2H3,(H,18,19)
InChIKeyLMYWMYGRWGMFEA-UHFFFAOYSA-N
XLogP2.84
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid
CID 62943071
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
CID 12784656
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
5-amino-N-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenesulfonamide
CID 103505188
1-[1-(4-amino-2-chlorophenyl)piperidin-4-yl]ethanol
CID 106835281
5-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745193
5-amino-2-(3-phenylazetidin-1-yl)benzoic acid
CID 79689460
(2,4-diaminophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504947
5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79688545
5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784713

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid (CID 12784702) is 5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid is CC(C)C1CCN(c2ccc(N)cc2C(=O)O)CC1.
What is the InChIKey of 5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid?
The InChIKey is LMYWMYGRWGMFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10(2)11-5-7-17(8-6-11)14-4-3-12(16)9-13(14)15(18)19/h3-4,9-11H,5-8,16H2,1-2H3,(H,18,19).
What are the key properties of 5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid?
5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 12784702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).