1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine

C15H21BrN2O2 — CID 63878552

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine
SMILESCC1CC1CN(C)C(CN)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H21BrN2O2/c1-9-3-11(9)7-18(2)13(6-17)10-4-12(16)15-14(5-10)19-8-20-15/h4-5,9,11,13H,3,6-8,17H2,1-2H3
InChIKeyXGZCYCPHFDJQNA-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.77
Rot. Bonds5

About 1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine

1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine (PubChem CID 63878552) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine
PubChem CID63878552
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine
SMILESCC1CC1CN(C)C(CN)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H21BrN2O2/c1-9-3-11(9)7-18(2)13(6-17)10-4-12(16)15-14(5-10)19-8-20-15/h4-5,9,11,13H,3,6-8,17H2,1-2H3
InChIKeyXGZCYCPHFDJQNA-UHFFFAOYSA-N
XLogP2.77
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine (CID 63878552) is 1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine is CC1CC1CN(C)C(CN)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine?
The InChIKey is XGZCYCPHFDJQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-9-3-11(9)7-18(2)13(6-17)10-4-12(16)15-14(5-10)19-8-20-15/h4-5,9,11,13H,3,6-8,17H2,1-2H3.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine?
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine has a molecular weight of 341.25 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 63878552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).