3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride

C16H24ClNO2 — CID 10781

IUPAC3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride
SMILESCC1CCCCN1CCCOC(=O)c1ccccc1.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15;/h2-4,9-10,14H,5-8,11-13H2,1H3;1H
InChIKeyZXSGQNYQJIUMQN-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.53
Rot. Bonds5

About 3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride

3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride (PubChem CID 10781) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride
PubChem CID10781
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride
SMILESCC1CCCCN1CCCOC(=O)c1ccccc1.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15;/h2-4,9-10,14H,5-8,11-13H2,1H3;1H
InChIKeyZXSGQNYQJIUMQN-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride?
The IUPAC name of 3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride (CID 10781) is 3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride is CC1CCCCN1CCCOC(=O)c1ccccc1.Cl.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride?
The InChIKey is ZXSGQNYQJIUMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.ClH/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15;/h2-4,9-10,14H,5-8,11-13H2,1H3;1H.
What are the key properties of 3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride?
3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride has a molecular weight of 297.83 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)propyl benzoate;hydrochloride is sourced from PubChem (CID 10781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).