[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine

C14H20N2O2 — CID 82623063

IUPAC[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine
SMILESCN1CCC(c2ccc3c(c2)OCO3)C(CN)C1
InChIInChI=1S/C14H20N2O2/c1-16-5-4-12(11(7-15)8-16)10-2-3-13-14(6-10)18-9-17-13/h2-3,6,11-12H,4-5,7-9,15H2,1H3
InChIKeyGFLJHPVTURKXBZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.41
Rot. Bonds2

About [4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine

[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine (PubChem CID 82623063) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine
PubChem CID82623063
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine
SMILESCN1CCC(c2ccc3c(c2)OCO3)C(CN)C1
InChIInChI=1S/C14H20N2O2/c1-16-5-4-12(11(7-15)8-16)10-2-3-13-14(6-10)18-9-17-13/h2-3,6,11-12H,4-5,7-9,15H2,1H3
InChIKeyGFLJHPVTURKXBZ-UHFFFAOYSA-N
XLogP1.41
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine
CID 82623042
3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-phenylpiperidine
CID 11301802
[4-(1H-indol-5-yl)-1-methylpiperidin-3-yl]methanamine
CID 82622288
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 67637810
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine
CID 112758502
(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride
CID 131875726
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
CID 56717051
1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
CID 63275991
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127753
(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride
CID 154886027
(3S,4R)-1-(2-amino-2-methylpropyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 72855097

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine (CID 82623063) is [4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine is CN1CCC(c2ccc3c(c2)OCO3)C(CN)C1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine?
The InChIKey is GFLJHPVTURKXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-16-5-4-12(11(7-15)8-16)10-2-3-13-14(6-10)18-9-17-13/h2-3,6,11-12H,4-5,7-9,15H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine?
[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine has a molecular weight of 248.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine is sourced from PubChem (CID 82623063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).