1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone

C13H17NO3 — CID 116916687

IUPAC1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone
SMILESCc1cc2c(cc1C(=O)CNC(C)C)OCO2
InChIInChI=1S/C13H17NO3/c1-8(2)14-6-11(15)10-5-13-12(4-9(10)3)16-7-17-13/h4-5,8,14H,6-7H2,1-3H3
InChIKeyWRMQHQPYNKONKI-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.90
Rot. Bonds4

About 1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone

1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone (PubChem CID 116916687) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone
PubChem CID116916687
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone
SMILESCc1cc2c(cc1C(=O)CNC(C)C)OCO2
InChIInChI=1S/C13H17NO3/c1-8(2)14-6-11(15)10-5-13-12(4-9(10)3)16-7-17-13/h4-5,8,14H,6-7H2,1-3H3
InChIKeyWRMQHQPYNKONKI-UHFFFAOYSA-N
XLogP1.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate
CID 116923633
1-(4-methoxy-2,3,5-trimethylphenyl)-2-(propan-2-ylamino)ethanone
CID 96675991
1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrazin-2-ylethanone
CID 116832767
2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one
CID 116923234
2-(propan-2-ylamino)-1-(2,4,6-trimethylphenyl)ethanone
CID 82114243
1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone
CID 116832872
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
1-(1,3-benzodioxol-5-yl)-2-(1,2,2-trifluoroethylamino)ethanone;ethane
CID 167488926
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
[3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone
CID 116922646
3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
CID 82498713

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone?
The IUPAC name of 1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone (CID 116916687) is 1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone.
What is the SMILES notation for 1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone?
The canonical SMILES for 1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone is Cc1cc2c(cc1C(=O)CNC(C)C)OCO2.
What is the InChIKey of 1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone?
The InChIKey is WRMQHQPYNKONKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(2)14-6-11(15)10-5-13-12(4-9(10)3)16-7-17-13/h4-5,8,14H,6-7H2,1-3H3.
What are the key properties of 1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone?
1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone has a molecular weight of 235.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone is sourced from PubChem (CID 116916687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).