1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine

C15H23BrN2O2 — CID 43143956

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine
SMILESCCCCN(C)C(CN)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H23BrN2O2/c1-3-4-5-18(2)13(10-17)11-8-12(16)15-14(9-11)19-6-7-20-15/h8-9,13H,3-7,10,17H2,1-2H3
InChIKeyPWDOBXGYQJYFSJ-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.95
Rot. Bonds6

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine (PubChem CID 43143956) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine
PubChem CID43143956
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine
SMILESCCCCN(C)C(CN)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H23BrN2O2/c1-3-4-5-18(2)13(10-17)11-8-12(16)15-14(9-11)19-6-7-20-15/h8-9,13H,3-7,10,17H2,1-2H3
InChIKeyPWDOBXGYQJYFSJ-UHFFFAOYSA-N
XLogP2.95
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 10311227
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CID 23723100
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CID 2962375
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CID 2962427
CID 2962427
CID 2984782
CID 2984782
CID 9824415
CID 9824415
CID 10127776
CID 10127776
CID 10174181
CID 10174181
CID 10174548
CID 10174548
CID 10288370
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CID 2951198
CID 2951198
CID 2981492
CID 2981492

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine (CID 43143956) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine is CCCCN(C)C(CN)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine?
The InChIKey is PWDOBXGYQJYFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-3-4-5-18(2)13(10-17)11-8-12(16)15-14(9-11)19-6-7-20-15/h8-9,13H,3-7,10,17H2,1-2H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine has a molecular weight of 343.27 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-butyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 43143956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).