4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine

C12H22BrN3 — CID 106844918

IUPAC4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine
SMILESCCc1cc(CNCCCCBr)n(CC)n1
InChIInChI=1S/C12H22BrN3/c1-3-11-9-12(16(4-2)15-11)10-14-8-6-5-7-13/h9,14H,3-8,10H2,1-2H3
InChIKeyOTZKVIASLLZZGR-UHFFFAOYSA-N
MW288.23 g/mol
LogP2.73
Rot. Bonds8

About 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine

4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine (PubChem CID 106844918) has the molecular formula C12H22BrN3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine
PubChem CID106844918
Molecular FormulaC12H22BrN3
Molecular Weight288.23 g/mol
Exact Mass287.10
IUPAC Name4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine
SMILESCCc1cc(CNCCCCBr)n(CC)n1
InChIInChI=1S/C12H22BrN3/c1-3-11-9-12(16(4-2)15-11)10-14-8-6-5-7-13/h9,14H,3-8,10H2,1-2H3
InChIKeyOTZKVIASLLZZGR-UHFFFAOYSA-N
XLogP2.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine
CID 114503610
N-[3-[(1,3-diethylpyrazol-5-yl)methylamino]propyl]methanesulfonamide
CID 106336236
N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
CID 106427466
2-[2-[(1,3-diethylpyrazol-5-yl)methylamino]ethoxy]acetamide
CID 106237704
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-5-iodopentan-1-amine
CID 107320052
N-[(1,3-diethylpyrazol-5-yl)methyl]-1-(2,2-dimethylcyclopropyl)methanamine
CID 114108034
2-[(1,3-diethylpyrazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852272
5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320488
2-[1-[[(1,3-diethylpyrazol-5-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114756258
1-[(1,3-diethylpyrazol-5-yl)methylamino]-2,4-dimethylpentan-2-ol
CID 66171847
5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole
CID 79455390

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine?
The IUPAC name of 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine (CID 106844918) is 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine.
What is the SMILES notation for 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine?
The canonical SMILES for 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine is CCc1cc(CNCCCCBr)n(CC)n1.
What is the InChIKey of 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine?
The InChIKey is OTZKVIASLLZZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3/c1-3-11-9-12(16(4-2)15-11)10-14-8-6-5-7-13/h9,14H,3-8,10H2,1-2H3.
What are the key properties of 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine?
4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine has a molecular weight of 288.23 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine is sourced from PubChem (CID 106844918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).