(1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate

C13H18N2O3 — CID 113386626

IUPAC(1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate
SMILESCN1CCC(OC(=O)c2cccc(N)c2O)CC1
InChIInChI=1S/C13H18N2O3/c1-15-7-5-9(6-8-15)18-13(17)10-3-2-4-11(14)12(10)16/h2-4,9,16H,5-8,14H2,1H3
InChIKeyHMDUDUNGBNXSDT-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.23
Rot. Bonds2

About (1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate

(1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate (PubChem CID 113386626) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate
PubChem CID113386626
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate
SMILESCN1CCC(OC(=O)c2cccc(N)c2O)CC1
InChIInChI=1S/C13H18N2O3/c1-15-7-5-9(6-8-15)18-13(17)10-3-2-4-11(14)12(10)16/h2-4,9,16H,5-8,14H2,1H3
InChIKeyHMDUDUNGBNXSDT-UHFFFAOYSA-N
XLogP1.23
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cycloheptyl 3-amino-2-hydroxybenzoate
CID 113386635
(1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate
CID 113333484
(1-methylpiperidin-4-yl) 2-amino-5-methylbenzoate
CID 61284955
(2-methylcyclohexyl) 3-amino-2-hydroxybenzoate
CID 113386632
(3-amino-2-hydroxybenzoyl) (2R)-1-methylpyrrolidine-2-carboxylate
CID 175299823
ethyl 3-amino-2-(1-methylpiperidin-4-yl)oxybenzoate
CID 115935772
(3-amino-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;ethane
CID 143389345
3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 117095909
(4-methylcyclohexyl) 2-aminobenzoate
CID 543969
cyclopentyl 2-aminobenzoate;hydrochloride
CID 138987389
cyclohexyl 2-aminobenzoate
CID 24510
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate?
The IUPAC name of (1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate (CID 113386626) is (1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate is CN1CCC(OC(=O)c2cccc(N)c2O)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate?
The InChIKey is HMDUDUNGBNXSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15-7-5-9(6-8-15)18-13(17)10-3-2-4-11(14)12(10)16/h2-4,9,16H,5-8,14H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate?
(1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate has a molecular weight of 250.30 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 3-amino-2-hydroxybenzoate is sourced from PubChem (CID 113386626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).