4-(1,3-benzodioxol-5-ylmethyl)piperidine

C13H17NO2 — CID 17039498

IUPAC4-(1,3-benzodioxol-5-ylmethyl)piperidine
SMILESc1cc2c(cc1CC1CCNCC1)OCO2
InChIInChI=1S/C13H17NO2/c1-2-12-13(16-9-15-12)8-11(1)7-10-3-5-14-6-4-10/h1-2,8,10,14H,3-7,9H2
InChIKeyMMVHCQZLXBLDEV-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.96
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)piperidine

4-(1,3-benzodioxol-5-ylmethyl)piperidine (PubChem CID 17039498) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)piperidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)piperidine
PubChem CID17039498
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)piperidine
SMILESc1cc2c(cc1CC1CCNCC1)OCO2
InChIInChI=1S/C13H17NO2/c1-2-12-13(16-9-15-12)8-11(1)7-10-3-5-14-6-4-10/h1-2,8,10,14H,3-7,9H2
InChIKeyMMVHCQZLXBLDEV-UHFFFAOYSA-N
XLogP1.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 115271866
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-(piperidin-4-ylmethyl)ethanamine;hydrochloride
CID 119931611
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
4-[2-(1,3-benzodioxol-5-yl)-2,2-difluoroethyl]piperidine
CID 116840363
4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine
CID 23294446
cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
CID 10633393
4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane
CID 141179361
5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3741392
5-(piperidin-4-ylmethyl)-2H-benzotriazole
CID 84784846
3-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)azetidine
CID 66288477
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
4-(1,3-benzodioxol-5-ylsulfonyl)piperidine
CID 82305550

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)piperidine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)piperidine (CID 17039498) is 4-(1,3-benzodioxol-5-ylmethyl)piperidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)piperidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)piperidine is c1cc2c(cc1CC1CCNCC1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)piperidine?
The InChIKey is MMVHCQZLXBLDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-12-13(16-9-15-12)8-11(1)7-10-3-5-14-6-4-10/h1-2,8,10,14H,3-7,9H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)piperidine?
4-(1,3-benzodioxol-5-ylmethyl)piperidine has a molecular weight of 219.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)piperidine is sourced from PubChem (CID 17039498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).