N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine

C14H18BrN3O2 — CID 78943295

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
SMILESCOc1cc(Br)c(CNCc2ccn(C)n2)cc1OC
InChIInChI=1S/C14H18BrN3O2/c1-18-5-4-11(17-18)9-16-8-10-6-13(19-2)14(20-3)7-12(10)15/h4-7,16H,8-9H2,1-3H3
InChIKeyAWLINXIWRJGVKO-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.49
Rot. Bonds6

About N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine (PubChem CID 78943295) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
PubChem CID78943295
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
SMILESCOc1cc(Br)c(CNCc2ccn(C)n2)cc1OC
InChIInChI=1S/C14H18BrN3O2/c1-18-5-4-11(17-18)9-16-8-10-6-13(19-2)14(20-3)7-12(10)15/h4-7,16H,8-9H2,1-3H3
InChIKeyAWLINXIWRJGVKO-UHFFFAOYSA-N
XLogP2.49
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82872962
N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920760
2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 106787787
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332405
2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 115320187
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19623019
1-(4-methoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19618961
3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82872635
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 43220575
1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19623018
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114698588

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine (CID 78943295) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine is COc1cc(Br)c(CNCc2ccn(C)n2)cc1OC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine?
The InChIKey is AWLINXIWRJGVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-18-5-4-11(17-18)9-16-8-10-6-13(19-2)14(20-3)7-12(10)15/h4-7,16H,8-9H2,1-3H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine has a molecular weight of 340.22 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 78943295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).