1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine

C13H15Br2N3O — CID 107741879

IUPAC1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2cnn(C)c2)c(Br)c1
InChIInChI=1S/C13H15Br2N3O/c1-16-5-9-3-11(14)13(12(15)4-9)19-8-10-6-17-18(2)7-10/h3-4,6-7,16H,5,8H2,1-2H3
InChIKeyLFCXPIBFCPXUTL-UHFFFAOYSA-N
MW389.09 g/mol
LogP3.24
Rot. Bonds5

About 1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine

1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 107741879) has the molecular formula C13H15Br2N3O and a molecular weight of 389.09 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
PubChem CID107741879
Molecular FormulaC13H15Br2N3O
Molecular Weight389.09 g/mol
Exact Mass386.96
IUPAC Name1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2cnn(C)c2)c(Br)c1
InChIInChI=1S/C13H15Br2N3O/c1-16-5-9-3-11(14)13(12(15)4-9)19-8-10-6-17-18(2)7-10/h3-4,6-7,16H,5,8H2,1-2H3
InChIKeyLFCXPIBFCPXUTL-UHFFFAOYSA-N
XLogP3.24
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.09
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-bromo-5-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanamine
CID 60889266
1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741740
N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 107742257
1-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 60881865
1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741967
1-[3,5-dibromo-4-[(2,6-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741928
[3,5-dibromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanol
CID 107739097
N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 61390113
1-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741925
3,5-dichloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenesulfonamide
CID 62127983
1-[2-chloro-6-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 113276648
N-[[3,5-difluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 79883000

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine (CID 107741879) is 1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OCc2cnn(C)c2)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is LFCXPIBFCPXUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3O/c1-16-5-9-3-11(14)13(12(15)4-9)19-8-10-6-17-18(2)7-10/h3-4,6-7,16H,5,8H2,1-2H3.
What are the key properties of 1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine?
1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine has a molecular weight of 389.09 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 107741879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).