1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine

C15H23BrN2O2 — CID 43265586

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
SMILESCCN(C(C)C)C(CN)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H23BrN2O2/c1-4-18(10(2)3)13(9-17)11-7-12(16)15-14(8-11)19-5-6-20-15/h7-8,10,13H,4-6,9,17H2,1-3H3
InChIKeyZXMXONURMNEEIT-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.95
Rot. Bonds5

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine (PubChem CID 43265586) 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-ethyl-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
PubChem CID43265586
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
SMILESCCN(C(C)C)C(CN)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H23BrN2O2/c1-4-18(10(2)3)13(9-17)11-7-12(16)15-14(8-11)19-5-6-20-15/h7-8,10,13H,4-6,9,17H2,1-3H3
InChIKeyZXMXONURMNEEIT-UHFFFAOYSA-N
XLogP2.95
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine with MolForge

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Related Compounds

2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol
CID 79138755
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-1-ol
CID 79415932
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 81436418
1-(3-bromophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 43265571
2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117483712
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
CID 115406223
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine
CID 65385023
(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 84713196
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
CID 81058893
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571924

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine (CID 43265586) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine is CCN(C(C)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-ethyl-N-propan-2-ylethane-1,2-diamine?
The InChIKey is ZXMXONURMNEEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-4-18(10(2)3)13(9-17)11-7-12(16)15-14(8-11)19-5-6-20-15/h7-8,10,13H,4-6,9,17H2,1-3H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine has a molecular weight of 343.27 g/mol, XLogP of 2.95, 5 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-ethyl-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 43265586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).