3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine

C13H16ClNO2 — CID 117387256

IUPAC3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine
SMILESCc1c(C2CCCNC2)cc(Cl)c2c1OCO2
InChIInChI=1S/C13H16ClNO2/c1-8-10(9-3-2-4-15-6-9)5-11(14)13-12(8)16-7-17-13/h5,9,15H,2-4,6-7H2,1H3
InChIKeyQBGLGQBEKBTRQJ-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.84
Rot. Bonds1

About 3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine

3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine (PubChem CID 117387256) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine.

Molecular Properties

Compound Name3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine
PubChem CID117387256
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine
SMILESCc1c(C2CCCNC2)cc(Cl)c2c1OCO2
InChIInChI=1S/C13H16ClNO2/c1-8-10(9-3-2-4-15-6-9)5-11(14)13-12(8)16-7-17-13/h5,9,15H,2-4,6-7H2,1H3
InChIKeyQBGLGQBEKBTRQJ-UHFFFAOYSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methyl-1,3-benzodioxol-5-yl)piperidine
CID 84684757
3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117456993
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117423037
3-(5-chloro-3-methoxy-2,4-dimethylphenyl)piperidine
CID 117387979
3-(5-chloro-2,3-dimethoxy-4-methylphenyl)piperidine
CID 117427657
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117387263
3-(7-bromo-1,3-benzodioxol-4-yl)piperidine
CID 117456883
3-chloro-4-piperidin-3-ylphenol
CID 82612870
4-chloro-3-piperidin-3-ylphenol
CID 84678781
(3S)-3-(2,5-dichlorophenyl)piperidine
CID 93478490
3-[(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117476637
3-(2-chloro-4,5-dimethoxyphenyl)piperidine
CID 117392623

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine?
The IUPAC name of 3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine (CID 117387256) is 3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine.
What is the SMILES notation for 3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine?
The canonical SMILES for 3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine is Cc1c(C2CCCNC2)cc(Cl)c2c1OCO2.
What is the InChIKey of 3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine?
The InChIKey is QBGLGQBEKBTRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8-10(9-3-2-4-15-6-9)5-11(14)13-12(8)16-7-17-13/h5,9,15H,2-4,6-7H2,1H3.
What are the key properties of 3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine?
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine has a molecular weight of 253.73 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine is sourced from PubChem (CID 117387256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).