1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride

C14H20ClNO3 — CID 132988641

IUPAC1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
SMILESCC(NC(C)(C)C)C(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-9(15-14(2,3)4)13(16)10-5-6-11-12(7-10)18-8-17-11;/h5-7,9,15H,8H2,1-4H3;1H
InChIKeyXRPAEYUHPOJWRJ-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.80
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride

1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride (PubChem CID 132988641) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
PubChem CID132988641
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
SMILESCC(NC(C)(C)C)C(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H19NO3.ClH/c1-9(15-14(2,3)4)13(16)10-5-6-11-12(7-10)18-8-17-11;/h5-7,9,15H,8H2,1-4H3;1H
InChIKeyXRPAEYUHPOJWRJ-UHFFFAOYSA-N
XLogP2.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one
CID 167488987
CID 174080879
CID 174080879
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
CID 82100616
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 71314367
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride
CID 169435354
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
CID 174080937
CID 174080937
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride (CID 132988641) is 1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride is CC(NC(C)(C)C)C(=O)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride?
The InChIKey is XRPAEYUHPOJWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c1-9(15-14(2,3)4)13(16)10-5-6-11-12(7-10)18-8-17-11;/h5-7,9,15H,8H2,1-4H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride?
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 2.80, 3 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)-2-(tert-butylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 132988641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).