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

C15H19Br2N3 — CID 102772070

IUPACN-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cn2nc(C)c(Br)c2C)c(Br)c1
InChIInChI=1S/C15H19Br2N3/c1-4-18-8-12-5-6-13(14(16)7-12)9-20-11(3)15(17)10(2)19-20/h5-7,18H,4,8-9H2,1-3H3
InChIKeyXYRLSWQJVYBWMH-UHFFFAOYSA-N
MW401.15 g/mol
LogP4.18
Rot. Bonds5

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

N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine (PubChem CID 102772070) has the molecular formula C15H19Br2N3 and a molecular weight of 401.15 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
PubChem CID102772070
Molecular FormulaC15H19Br2N3
Molecular Weight401.15 g/mol
Exact Mass398.99
IUPAC NameN-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cn2nc(C)c(Br)c2C)c(Br)c1
InChIInChI=1S/C15H19Br2N3/c1-4-18-8-12-5-6-13(14(16)7-12)9-20-11(3)15(17)10(2)19-20/h5-7,18H,4,8-9H2,1-3H3
InChIKeyXYRLSWQJVYBWMH-UHFFFAOYSA-N
XLogP4.18
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.15
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772164
N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 62446746
N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772137
[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-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]ethanamine
CID 62448437
N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62448799
N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772024
1-[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-methylmethanamine
CID 62446745
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline
CID 64770630
N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-pyridinyl]methyl]ethanamine
CID 62294452
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-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine (CID 102772070) is N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(Cn2nc(C)c(Br)c2C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
The InChIKey is XYRLSWQJVYBWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2N3/c1-4-18-8-12-5-6-13(14(16)7-12)9-20-11(3)15(17)10(2)19-20/h5-7,18H,4,8-9H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine has a molecular weight of 401.15 g/mol, XLogP of 4.18, 5 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-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102772070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).