(1-methylpiperidin-4-yl) 3-methylbenzoate chloride

C14H19ClNO2- — CID 53347537

IUPAC(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
SMILESCc1cccc(C(=O)OC2CCN(C)CC2)c1.[Cl-]
InChIInChI=1S/C14H19NO2.ClH/c1-11-4-3-5-12(10-11)14(16)17-13-6-8-15(2)9-7-13;/h3-5,10,13H,6-9H2,1-2H3;1H/p-1
InChIKeyCRNYPNIQOVAPNI-UHFFFAOYSA-M
MW268.76 g/mol
LogP-0.75
Rot. Bonds2

About (1-methylpiperidin-4-yl) 3-methylbenzoate chloride

(1-methylpiperidin-4-yl) 3-methylbenzoate chloride (PubChem CID 53347537) has the molecular formula C14H19ClNO2- and a molecular weight of 268.76 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 3-methylbenzoate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
PubChem CID53347537
Molecular FormulaC14H19ClNO2-
Molecular Weight268.76 g/mol
Exact Mass268.11
IUPAC Name(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
SMILESCc1cccc(C(=O)OC2CCN(C)CC2)c1.[Cl-]
InChIInChI=1S/C14H19NO2.ClH/c1-11-4-3-5-12(10-11)14(16)17-13-6-8-15(2)9-7-13;/h3-5,10,13H,6-9H2,1-2H3;1H/p-1
InChIKeyCRNYPNIQOVAPNI-UHFFFAOYSA-M
XLogP-0.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclobutyl 3-methylbenzoate
CID 530470
(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride
CID 2942243
(1-methylpiperidin-1-ium-4-yl) 3-methylbenzoate chloride
CID 43834607
(1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate
CID 130399843
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
(1-methylpiperidin-4-yl) 2-amino-5-methylbenzoate
CID 61284955
(1-methylpiperidin-4-yl) 4-amino-3-methoxybenzoate
CID 104783906
[(6R,7aS)-2-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-6-yl] 3-methylbenzoate
CID 155952439
[(3R)-1-methylpyrrolidin-3-yl] pyridine-3-carboxylate
CID 152529548
oxan-2-yl 3-methylbenzoate
CID 139991124
(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate
CID 60631318
(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate
CID 60717309

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 3-methylbenzoate chloride?
The IUPAC name of (1-methylpiperidin-4-yl) 3-methylbenzoate chloride (CID 53347537) is (1-methylpiperidin-4-yl) 3-methylbenzoate chloride.
What is the SMILES notation for (1-methylpiperidin-4-yl) 3-methylbenzoate chloride?
The canonical SMILES for (1-methylpiperidin-4-yl) 3-methylbenzoate chloride is Cc1cccc(C(=O)OC2CCN(C)CC2)c1.[Cl-].
What is the InChIKey of (1-methylpiperidin-4-yl) 3-methylbenzoate chloride?
The InChIKey is CRNYPNIQOVAPNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO2.ClH/c1-11-4-3-5-12(10-11)14(16)17-13-6-8-15(2)9-7-13;/h3-5,10,13H,6-9H2,1-2H3;1H/p-1.
What are the key properties of (1-methylpiperidin-4-yl) 3-methylbenzoate chloride?
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride has a molecular weight of 268.76 g/mol, XLogP of -0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 3-methylbenzoate chloride is sourced from PubChem (CID 53347537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).