1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine

C15H21BrN2O2 — CID 114544588

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine
SMILESCC1CCC(NC(CN)c2cc(Br)c3c(c2)OCO3)C1
InChIInChI=1S/C15H21BrN2O2/c1-9-2-3-11(4-9)18-13(7-17)10-5-12(16)15-14(6-10)19-8-20-15/h5-6,9,11,13,18H,2-4,7-8,17H2,1H3
InChIKeyPVEOBCHYMJZLIA-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.96
Rot. Bonds4

About 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine

1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine (PubChem CID 114544588) 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-(3-methylcyclopentyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine
PubChem CID114544588
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine
SMILESCC1CCC(NC(CN)c2cc(Br)c3c(c2)OCO3)C1
InChIInChI=1S/C15H21BrN2O2/c1-9-2-3-11(4-9)18-13(7-17)10-5-12(16)15-14(6-10)19-8-20-15/h5-6,9,11,13,18H,2-4,7-8,17H2,1H3
InChIKeyPVEOBCHYMJZLIA-UHFFFAOYSA-N
XLogP2.96
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.96
H-Bond Donors ≤ 52
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-(3-methylcyclopentyl)ethane-1,2-diamine?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine (CID 114544588) is 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine is CC1CCC(NC(CN)c2cc(Br)c3c(c2)OCO3)C1.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine?
The InChIKey is PVEOBCHYMJZLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-9-2-3-11(4-9)18-13(7-17)10-5-12(16)15-14(6-10)19-8-20-15/h5-6,9,11,13,18H,2-4,7-8,17H2,1H3.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine?
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine has a molecular weight of 341.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 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-(3-methylcyclopentyl)ethane-1,2-diamine is sourced from PubChem (CID 114544588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).