2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

C15H21NO3 — CID 82100587

IUPAC2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
SMILESCCCCNC(C)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO3/c1-3-4-7-16-11(2)15(17)12-5-6-13-14(10-12)19-9-8-18-13/h5-6,10-11,16H,3-4,7-9H2,1-2H3
InChIKeyVOAHSUWOGYSMTD-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.42
Rot. Bonds6

About 2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one (PubChem CID 82100587) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one.

Molecular Properties

Compound Name2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
PubChem CID82100587
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
SMILESCCCCNC(C)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO3/c1-3-4-7-16-11(2)15(17)12-5-6-13-14(10-12)19-9-8-18-13/h5-6,10-11,16H,3-4,7-9H2,1-2H3
InChIKeyVOAHSUWOGYSMTD-UHFFFAOYSA-N
XLogP2.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one
CID 82100610
2-(butylamino)-1-(3,4-dichlorophenyl)propan-1-one
CID 82100709
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
CID 82100616
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
N-butan-2-yl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 121451464
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutan-1-one
CID 82254705

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The IUPAC name of 2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one (CID 82100587) is 2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one.
What is the SMILES notation for 2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The canonical SMILES for 2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one is CCCCNC(C)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The InChIKey is VOAHSUWOGYSMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-7-16-11(2)15(17)12-5-6-13-14(10-12)19-9-8-18-13/h5-6,10-11,16H,3-4,7-9H2,1-2H3.
What are the key properties of 2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one has a molecular weight of 263.34 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one is sourced from PubChem (CID 82100587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).