[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride

C16H23ClN2O3 — CID 119596951

IUPAC[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
SMILESCC1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1CN.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-11-3-2-6-18(13(11)10-17)16(19)12-4-5-14-15(9-12)21-8-7-20-14;/h4-5,9,11,13H,2-3,6-8,10,17H2,1H3;1H
InChIKeyTTXWMMRRSVEWLF-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.08
Rot. Bonds2

About [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride

[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride (PubChem CID 119596951) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
PubChem CID119596951
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
SMILESCC1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1CN.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-11-3-2-6-18(13(11)10-17)16(19)12-4-5-14-15(9-12)21-8-7-20-14;/h4-5,9,11,13H,2-3,6-8,10,17H2,1H3;1H
InChIKeyTTXWMMRRSVEWLF-UHFFFAOYSA-N
XLogP2.08
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 86777596
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 126791895
[2-(aminomethyl)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 119468657
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 95357690
4-[(2R,3S)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide
CID 124696949
3-[2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide;hydrochloride
CID 119597231
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 95357681
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028312
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410964
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705006
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119597340
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100849937

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride (CID 119596951) is [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride is CC1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1CN.Cl.
What is the InChIKey of [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride?
The InChIKey is TTXWMMRRSVEWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-11-3-2-6-18(13(11)10-17)16(19)12-4-5-14-15(9-12)21-8-7-20-14;/h4-5,9,11,13H,2-3,6-8,10,17H2,1H3;1H.
What are the key properties of [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride?
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride is sourced from PubChem (CID 119596951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).