1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine

C15H20BrN3O — CID 102773751

IUPAC1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COc2c(C)nn(C)c2C)c(Br)c1
InChIInChI=1S/C15H20BrN3O/c1-10-15(11(2)19(4)18-10)20-9-13-6-5-12(8-17-3)7-14(13)16/h5-7,17H,8-9H2,1-4H3
InChIKeyVVMZIKSWNDBFLS-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.10
Rot. Bonds5

About 1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine

1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine (PubChem CID 102773751) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine
PubChem CID102773751
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COc2c(C)nn(C)c2C)c(Br)c1
InChIInChI=1S/C15H20BrN3O/c1-10-15(11(2)19(4)18-10)20-9-13-6-5-12(8-17-3)7-14(13)16/h5-7,17H,8-9H2,1-4H3
InChIKeyVVMZIKSWNDBFLS-UHFFFAOYSA-N
XLogP3.10
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine
CID 107457780
N-[[4-fluoro-3-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine
CID 107457779
1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102773000
1-[3-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 81154804
1-[3-bromo-4-[(2,3-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102772902
1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102773941
1-[3-bromo-4-[(2-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 102772944
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
1-[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741910
1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741724
1-[3-bromo-4-(imidazol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 102772106
1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741967

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine (CID 102773751) is 1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine is CNCc1ccc(COc2c(C)nn(C)c2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine?
The InChIKey is VVMZIKSWNDBFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-10-15(11(2)19(4)18-10)20-9-13-6-5-12(8-17-3)7-14(13)16/h5-7,17H,8-9H2,1-4H3.
What are the key properties of 1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine?
1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine has a molecular weight of 338.25 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 102773751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).