N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine

C15H18BrN3O3 — CID 154807480

IUPACN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine
SMILESCC(Cn1cc(Br)cn1)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C15H18BrN3O3/c1-11(8-19-9-12(16)7-18-19)17-4-5-20-13-2-3-14-15(6-13)22-10-21-14/h2-3,6-7,9,11,17H,4-5,8,10H2,1H3
InChIKeyHJUXSURTYHPWDL-UHFFFAOYSA-N
MW368.23 g/mol
LogP2.43
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine (PubChem CID 154807480) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine
PubChem CID154807480
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine
SMILESCC(Cn1cc(Br)cn1)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C15H18BrN3O3/c1-11(8-19-9-12(16)7-18-19)17-4-5-20-13-2-3-14-15(6-13)22-10-21-14/h2-3,6-7,9,11,17H,4-5,8,10H2,1H3
InChIKeyHJUXSURTYHPWDL-UHFFFAOYSA-N
XLogP2.43
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine (CID 154807480) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine is CC(Cn1cc(Br)cn1)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine?
The InChIKey is HJUXSURTYHPWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O3/c1-11(8-19-9-12(16)7-18-19)17-4-5-20-13-2-3-14-15(6-13)22-10-21-14/h2-3,6-7,9,11,17H,4-5,8,10H2,1H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine?
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine has a molecular weight of 368.23 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine is sourced from PubChem (CID 154807480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).