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

C14H18BrN3 — CID 43282149

IUPACN-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Br)cc1-n1nc(C)cc1C
InChIInChI=1S/C14H18BrN3/c1-4-16-9-12-5-6-13(15)8-14(12)18-11(3)7-10(2)17-18/h5-8,16H,4,9H2,1-3H3
InChIKeyCRCASLDTFLMNCF-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.36
Rot. Bonds4

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

N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine (PubChem CID 43282149) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
PubChem CID43282149
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Br)cc1-n1nc(C)cc1C
InChIInChI=1S/C14H18BrN3/c1-4-16-9-12-5-6-13(15)8-14(12)18-11(3)7-10(2)17-18/h5-8,16H,4,9H2,1-3H3
InChIKeyCRCASLDTFLMNCF-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-[[2-bromo-4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
CID 114060887
1-(5-bromo-2-methylphenyl)-3,5-dimethylpyrazole
CID 130121149
4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline
CID 12746688
N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 82967842
4-bromo-2-(3,5-dimethylpyrazol-1-yl)benzamide
CID 114907640
1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethanol
CID 82970956
N-[[4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 79188467
N-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 43280395
N-[[2-(3,5-dimethylpyrazol-1-yl)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 83189794
5-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarbothioamide
CID 114892139
4-bromo-2-(3,5-dimethylpyrazol-1-yl)benzenecarboximidamide
CID 114904706
N-[[2-(3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine
CID 62295215

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine (CID 43282149) is N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine is CCNCc1ccc(Br)cc1-n1nc(C)cc1C.
What is the InChIKey of N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine?
The InChIKey is CRCASLDTFLMNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-4-16-9-12-5-6-13(15)8-14(12)18-11(3)7-10(2)17-18/h5-8,16H,4,9H2,1-3H3.
What are the key properties of N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine?
N-[[4-bromo-2-(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-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 43282149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).