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

C15H20BrN3 — CID 79749615

IUPACN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1CCNCc1c(Br)c(C)nn1C
InChIInChI=1S/C15H20BrN3/c1-11-6-4-5-7-13(11)8-9-17-10-14-15(16)12(2)18-19(14)3/h4-7,17H,8-10H2,1-3H3
InChIKeyPBWVKZKFGBHBQS-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.13
Rot. Bonds5

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

N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine (PubChem CID 79749615) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine
PubChem CID79749615
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1CCNCc1c(Br)c(C)nn1C
InChIInChI=1S/C15H20BrN3/c1-11-6-4-5-7-13(11)8-9-17-10-14-15(16)12(2)18-19(14)3/h4-7,17H,8-10H2,1-3H3
InChIKeyPBWVKZKFGBHBQS-UHFFFAOYSA-N
XLogP3.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2-methylphenyl)butan-2-ol
CID 105108296
N-[(2-bromophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910561
4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole
CID 66048595
1,3-dimethyl-5-N-[2-(2-methylphenyl)ethyl]pyrazole-4,5-diamine
CID 79762588
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-quinolin-8-ylmethanamine
CID 81426624
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760117
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287507
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 107302795
2-(2-methylphenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 79748978
N-[(5-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 78911502
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106417609
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66403138

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine?
The IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine (CID 79749615) is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine is Cc1ccccc1CCNCc1c(Br)c(C)nn1C.
What is the InChIKey of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine?
The InChIKey is PBWVKZKFGBHBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-11-6-4-5-7-13(11)8-9-17-10-14-15(16)12(2)18-19(14)3/h4-7,17H,8-10H2,1-3H3.
What are the key properties of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine?
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine has a molecular weight of 322.25 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine is sourced from PubChem (CID 79749615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).