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

C17H24BrN3 — CID 102772164

IUPACN-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cn2nc(C)c(CC)c2C)c(Br)c1
InChIInChI=1S/C17H24BrN3/c1-5-16-12(3)20-21(13(16)4)11-15-8-7-14(9-17(15)18)10-19-6-2/h7-9,19H,5-6,10-11H2,1-4H3
InChIKeyKJGWYLSORAMSJN-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.98
Rot. Bonds6

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

N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine (PubChem CID 102772164) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
PubChem CID102772164
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC NameN-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cn2nc(C)c(CC)c2C)c(Br)c1
InChIInChI=1S/C17H24BrN3/c1-5-16-12(3)20-21(13(16)4)11-15-8-7-14(9-17(15)18)10-19-6-2/h7-9,19H,5-6,10-11H2,1-4H3
InChIKeyKJGWYLSORAMSJN-UHFFFAOYSA-N
XLogP3.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772070
N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772137
1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647625
N-[[5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methyl]ethanamine
CID 62440795
N-[[6-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]methyl]ethanamine
CID 106907426
[3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 102772156
N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102768820
N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 62446746
N-[[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 43647830
N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772024
3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 102669402
N-[[3-bromo-4-[(2-propylimidazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772185

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine (CID 102772164) is N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(Cn2nc(C)c(CC)c2C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
The InChIKey is KJGWYLSORAMSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-5-16-12(3)20-21(13(16)4)11-15-8-7-14(9-17(15)18)10-19-6-2/h7-9,19H,5-6,10-11H2,1-4H3.
What are the key properties of N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine has a molecular weight of 350.30 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102772164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).