(1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride

C13H17BrClNO2 — CID 23724168

IUPAC(1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride
SMILESCN1CCCC(OC(=O)c2ccccc2Br)C1.Cl
InChIInChI=1S/C13H16BrNO2.ClH/c1-15-8-4-5-10(9-15)17-13(16)11-6-2-3-7-12(11)14;/h2-3,6-7,10H,4-5,8-9H2,1H3;1H
InChIKeyPAKLGCARESDLTR-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.12
Rot. Bonds2

About (1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride

(1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride (PubChem CID 23724168) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride
PubChem CID23724168
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name(1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride
SMILESCN1CCCC(OC(=O)c2ccccc2Br)C1.Cl
InChIInChI=1S/C13H16BrNO2.ClH/c1-15-8-4-5-10(9-15)17-13(16)11-6-2-3-7-12(11)14;/h2-3,6-7,10H,4-5,8-9H2,1H3;1H
InChIKeyPAKLGCARESDLTR-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride?
The IUPAC name of (1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride (CID 23724168) is (1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride is CN1CCCC(OC(=O)c2ccccc2Br)C1.Cl.
What is the InChIKey of (1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride?
The InChIKey is PAKLGCARESDLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2.ClH/c1-15-8-4-5-10(9-15)17-13(16)11-6-2-3-7-12(11)14;/h2-3,6-7,10H,4-5,8-9H2,1H3;1H.
What are the key properties of (1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride?
(1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride has a molecular weight of 334.64 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride is sourced from PubChem (CID 23724168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).