2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine

C16H22BrNO2 — CID 79329095

IUPAC2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1cc(Br)c2c(c1)OCCO2)CC
InChIInChI=1S/C16H22BrNO2/c1-3-5-18-11-12(4-2)8-13-9-14(17)16-15(10-13)19-6-7-20-16/h8-10,18H,3-7,11H2,1-2H3
InChIKeyDEYKTAQOBKKDJB-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.01
Rot. Bonds6

About 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine

2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine (PubChem CID 79329095) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine
PubChem CID79329095
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1cc(Br)c2c(c1)OCCO2)CC
InChIInChI=1S/C16H22BrNO2/c1-3-5-18-11-12(4-2)8-13-9-14(17)16-15(10-13)19-6-7-20-16/h8-10,18H,3-7,11H2,1-2H3
InChIKeyDEYKTAQOBKKDJB-UHFFFAOYSA-N
XLogP4.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341127
2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine
CID 79329444
2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79328867
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal
CID 79334397
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine
CID 79329965
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid
CID 79727148
2-[(4-ethylphenyl)methylidene]-N-propylbutan-1-amine
CID 79329321
2-[(1-methylpyrazol-4-yl)methylidene]-N-propylbutan-1-amine
CID 79330103
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol
CID 79335776
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine
CID 79341702
ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate
CID 60810649

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine (CID 79329095) is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine is CCCNCC(=Cc1cc(Br)c2c(c1)OCCO2)CC.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine?
The InChIKey is DEYKTAQOBKKDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-3-5-18-11-12(4-2)8-13-9-14(17)16-15(10-13)19-6-7-20-16/h8-10,18H,3-7,11H2,1-2H3.
What are the key properties of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine?
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine has a molecular weight of 340.26 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine is sourced from PubChem (CID 79329095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).