1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride

C14H20ClNO3 — CID 165362300

IUPAC1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
SMILESCNC(CC(C)C)C(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-9(2)6-11(15-3)14(16)10-4-5-12-13(7-10)18-8-17-12;/h4-5,7,9,11,15H,6,8H2,1-3H3;1H
InChIKeyPBNCRFSGTIPUAO-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.65
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride

1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride (PubChem CID 165362300) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
PubChem CID165362300
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
SMILESCNC(CC(C)C)C(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-9(2)6-11(15-3)14(16)10-4-5-12-13(7-10)18-8-17-12;/h4-5,7,9,11,15H,6,8H2,1-3H3;1H
InChIKeyPBNCRFSGTIPUAO-UHFFFAOYSA-N
XLogP2.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride
CID 169435354
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
CID 174080879
CID 174080879

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride (CID 165362300) is 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride is CNC(CC(C)C)C(=O)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride?
The InChIKey is PBNCRFSGTIPUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c1-9(2)6-11(15-3)14(16)10-4-5-12-13(7-10)18-8-17-12;/h4-5,7,9,11,15H,6,8H2,1-3H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride?
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride is sourced from PubChem (CID 165362300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).