N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine

C14H16BrN3O2 — CID 43543276

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine
SMILESCCn1cc(NCc2cc(Br)c3c(c2)OCCO3)cn1
InChIInChI=1S/C14H16BrN3O2/c1-2-18-9-11(8-17-18)16-7-10-5-12(15)14-13(6-10)19-3-4-20-14/h5-6,8-9,16H,2-4,7H2,1H3
InChIKeyUFHVDHQCMFVAJC-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.05
Rot. Bonds4

About N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine (PubChem CID 43543276) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine
PubChem CID43543276
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine
SMILESCCn1cc(NCc2cc(Br)c3c(c2)OCCO3)cn1
InChIInChI=1S/C14H16BrN3O2/c1-2-18-9-11(8-17-18)16-7-10-5-12(15)14-13(6-10)19-3-4-20-14/h5-6,8-9,16H,2-4,7H2,1H3
InChIKeyUFHVDHQCMFVAJC-UHFFFAOYSA-N
XLogP3.05
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine
CID 60870692
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-ethylpyrazol-4-amine
CID 43804263
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline
CID 43326722
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline
CID 43143929
1-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazol-4-amine
CID 75415577
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
4-[[(1-ethylpyrazol-4-yl)amino]methyl]phenol
CID 19627559
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 43143939
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114604
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-ethylpyrazol-4-amine
CID 43776973

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine (CID 43543276) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine is CCn1cc(NCc2cc(Br)c3c(c2)OCCO3)cn1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine?
The InChIKey is UFHVDHQCMFVAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-2-18-9-11(8-17-18)16-7-10-5-12(15)14-13(6-10)19-3-4-20-14/h5-6,8-9,16H,2-4,7H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine has a molecular weight of 338.21 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine is sourced from PubChem (CID 43543276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).