N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine

C14H18BrN3 — CID 114060887

IUPACN-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(-n2nc(C)cc2C)cc1Br
InChIInChI=1S/C14H18BrN3/c1-4-16-9-12-5-6-13(8-14(12)15)18-11(3)7-10(2)17-18/h5-8,16H,4,9H2,1-3H3
InChIKeyXZAKRQJEDDTRSI-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.36
Rot. Bonds4

About N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine

N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine (PubChem CID 114060887) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
PubChem CID114060887
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(-n2nc(C)cc2C)cc1Br
InChIInChI=1S/C14H18BrN3/c1-4-16-9-12-5-6-13(8-14(12)15)18-11(3)7-10(2)17-18/h5-8,16H,4,9H2,1-3H3
InChIKeyXZAKRQJEDDTRSI-UHFFFAOYSA-N
XLogP3.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
CID 43282149
1-[3-bromo-4-(ethylaminomethyl)phenyl]piperidin-4-ol
CID 114060688
N-[[2-(3,5-dimethylpyrazol-1-yl)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 83189794
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
N-[[2-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine
CID 62295215
N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylphenyl]methyl]ethanamine
CID 62128464
1-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 110918505
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
N-[[3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 102772120
N-[[6-(3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]methyl]ethanamine
CID 80636183
N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772070
3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 104651144

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine (CID 114060887) is N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine is CCNCc1ccc(-n2nc(C)cc2C)cc1Br.
What is the InChIKey of N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine?
The InChIKey is XZAKRQJEDDTRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-4-16-9-12-5-6-13(8-14(12)15)18-11(3)7-10(2)17-18/h5-8,16H,4,9H2,1-3H3.
What are the key properties of N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine?
N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 114060887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).