1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine

C15H20BrN3O — CID 102947792

IUPAC1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1OCc1cnn(C)c1
InChIInChI=1S/C15H20BrN3O/c1-4-17-11(2)14-6-5-13(16)7-15(14)20-10-12-8-18-19(3)9-12/h5-9,11,17H,4,10H2,1-3H3
InChIKeyHJJOWUAPPVCZEQ-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.43
Rot. Bonds6

About 1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine

1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine (PubChem CID 102947792) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine
PubChem CID102947792
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1OCc1cnn(C)c1
InChIInChI=1S/C15H20BrN3O/c1-4-17-11(2)14-6-5-13(16)7-15(14)20-10-12-8-18-19(3)9-12/h5-9,11,17H,4,10H2,1-3H3
InChIKeyHJJOWUAPPVCZEQ-UHFFFAOYSA-N
XLogP3.43
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
CID 103000046
1-[4-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-ethylethanamine
CID 102947675
1-(4-bromo-2-phenylmethoxyphenyl)-N-ethylethanamine
CID 82976068
4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-methylpyrazole
CID 62125859
1-[2-[(4-bromophenyl)methoxy]-4-methylphenyl]-N-ethylethanamine
CID 63640996
1-[4-bromo-2-(1,3-thiazol-2-ylmethoxy)phenyl]-N-ethylethanamine
CID 102947651
1-[4-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]-N-ethylethanamine
CID 102947693
1-(4-bromo-2-butoxyphenyl)-N-ethylethanamine
CID 82976092
(1S)-1-[4-bromo-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanol
CID 102949340
1-[4-bromo-2-(1,2-oxazol-5-ylmethoxy)phenyl]-N-ethylethanamine
CID 102947607
N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine
CID 107041724
N-ethyl-1-[2-[(1-methylpyrazol-4-yl)methoxy]phenyl]propan-1-amine
CID 60883036

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine (CID 102947792) is 1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1OCc1cnn(C)c1.
What is the InChIKey of 1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine?
The InChIKey is HJJOWUAPPVCZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-4-17-11(2)14-6-5-13(16)7-15(14)20-10-12-8-18-19(3)9-12/h5-9,11,17H,4,10H2,1-3H3.
What are the key properties of 1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine?
1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine has a molecular weight of 338.25 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine is sourced from PubChem (CID 102947792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).