4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine

C13H16ClNO2 — CID 117387252

IUPAC4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine
SMILESCc1c(C2CCNCC2)cc2c(c1Cl)OCO2
InChIInChI=1S/C13H16ClNO2/c1-8-10(9-2-4-15-5-3-9)6-11-13(12(8)14)17-7-16-11/h6,9,15H,2-5,7H2,1H3
InChIKeyPMELMQWAKWDUBQ-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.84
Rot. Bonds1

About 4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine

4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine (PubChem CID 117387252) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine.

Molecular Properties

Compound Name4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine
PubChem CID117387252
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine
SMILESCc1c(C2CCNCC2)cc2c(c1Cl)OCO2
InChIInChI=1S/C13H16ClNO2/c1-8-10(9-2-4-15-5-3-9)6-11-13(12(8)14)17-7-16-11/h6,9,15H,2-5,7H2,1H3
InChIKeyPMELMQWAKWDUBQ-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

4-(4-chloro-1,3-benzodioxol-5-yl)piperidine
CID 117351988
4-(6-methoxy-1,3-benzodioxol-4-yl)piperidine
CID 117342505
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)piperidine
CID 117423049
4-[(6-chloro-4-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117423270
3-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117423040
3-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117456993
4-[(6-bromo-5-methyl-1,3-benzodioxol-4-yl)methyl]piperidine
CID 117497282
4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117452512
2-(6,7-dimethyl-1,3-benzodioxol-5-yl)morpholine
CID 117342217
3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117452508
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)piperidine
CID 117387256
4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol
CID 117460692

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine?
The IUPAC name of 4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine (CID 117387252) is 4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine.
What is the SMILES notation for 4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine?
The canonical SMILES for 4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine is Cc1c(C2CCNCC2)cc2c(c1Cl)OCO2.
What is the InChIKey of 4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine?
The InChIKey is PMELMQWAKWDUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8-10(9-2-4-15-5-3-9)6-11-13(12(8)14)17-7-16-11/h6,9,15H,2-5,7H2,1H3.
What are the key properties of 4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine?
4-(7-chloro-6-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 4-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)piperidine is sourced from PubChem (CID 117387252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).