N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine

C16H22BrN3O — CID 63070594

IUPACN-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCc1nn(C)c(Oc2cccc(Br)c2)c1CNCC(C)C
InChIInChI=1S/C16H22BrN3O/c1-11(2)9-18-10-15-12(3)19-20(4)16(15)21-14-7-5-6-13(17)8-14/h5-8,11,18H,9-10H2,1-4H3
InChIKeyGJGRTBVMJVTBRR-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.03
Rot. Bonds6

About N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 63070594) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID63070594
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCc1nn(C)c(Oc2cccc(Br)c2)c1CNCC(C)C
InChIInChI=1S/C16H22BrN3O/c1-11(2)9-18-10-15-12(3)19-20(4)16(15)21-14-7-5-6-13(17)8-14/h5-8,11,18H,9-10H2,1-4H3
InChIKeyGJGRTBVMJVTBRR-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 63070596
N-[[1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 63072151
N-[[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63072327
N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]ethanamine
CID 43283185
N-[[5-bromo-2-(3-bromophenoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 63487635
N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80620023
N-[[3-(3-bromophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 105075392
N-[[5-(3,4-dimethylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43283039
N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 83233665
[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanamine
CID 28966246
1-[5-(3-bromo-5-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 81332320
N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 63216713

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine (CID 63070594) is N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine is Cc1nn(C)c(Oc2cccc(Br)c2)c1CNCC(C)C.
What is the InChIKey of N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is GJGRTBVMJVTBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-11(2)9-18-10-15-12(3)19-20(4)16(15)21-14-7-5-6-13(17)8-14/h5-8,11,18H,9-10H2,1-4H3.
What are the key properties of N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63070594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).