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

C13H17ClN2O2 — CID 113333484

IUPAC(1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate
SMILESCN1CCC(OC(=O)c2cccc(Cl)c2N)CC1
InChIInChI=1S/C13H17ClN2O2/c1-16-7-5-9(6-8-16)18-13(17)10-3-2-4-11(14)12(10)15/h2-4,9H,5-8,15H2,1H3
InChIKeyDQRNEAZUOPIINM-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.17
Rot. Bonds2

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

(1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate (PubChem CID 113333484) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate
PubChem CID113333484
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name(1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate
SMILESCN1CCC(OC(=O)c2cccc(Cl)c2N)CC1
InChIInChI=1S/C13H17ClN2O2/c1-16-7-5-9(6-8-16)18-13(17)10-3-2-4-11(14)12(10)15/h2-4,9H,5-8,15H2,1H3
InChIKeyDQRNEAZUOPIINM-UHFFFAOYSA-N
XLogP2.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.17
H-Bond Donors ≤ 51
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 (1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate (CID 113333484) is (1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate is CN1CCC(OC(=O)c2cccc(Cl)c2N)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate?
The InChIKey is DQRNEAZUOPIINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-16-7-5-9(6-8-16)18-13(17)10-3-2-4-11(14)12(10)15/h2-4,9H,5-8,15H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate?
(1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate has a molecular weight of 268.74 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate is sourced from PubChem (CID 113333484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).