N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine

C16H22BrN3O — CID 63216713

IUPACN-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1Oc1ccc(Br)cc1C
InChIInChI=1S/C16H22BrN3O/c1-5-8-18-10-14-12(3)19-20(4)16(14)21-15-7-6-13(17)9-11(15)2/h6-7,9,18H,5,8,10H2,1-4H3
InChIKeyYAMCZEYQRNDWEZ-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.09
Rot. Bonds6

About N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine

N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 63216713) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID63216713
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1Oc1ccc(Br)cc1C
InChIInChI=1S/C16H22BrN3O/c1-5-8-18-10-14-12(3)19-20(4)16(14)21-15-7-6-13(17)9-11(15)2/h6-7,9,18H,5,8,10H2,1-4H3
InChIKeyYAMCZEYQRNDWEZ-UHFFFAOYSA-N
XLogP4.09
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43479834
N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 83233665
N-[[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43282981
N-[[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]methyl]ethanamine
CID 43283129
1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 114674233
N-[[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 63552404
N-[[5-(4-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43283559
N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075633
5-(4-bromo-2-methylphenoxy)-1-methyl-3-propan-2-ylpyrazol-4-amine
CID 66012953
N-[[5-(2-fluoro-5-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 64855617
N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 63070594
[5-(4-tert-butyl-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 43351940

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine (CID 63216713) is N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(C)c1Oc1ccc(Br)cc1C.
What is the InChIKey of N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is YAMCZEYQRNDWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-5-8-18-10-14-12(3)19-20(4)16(14)21-15-7-6-13(17)9-11(15)2/h6-7,9,18H,5,8,10H2,1-4H3.
What are the key properties of N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine?
N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 63216713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).