4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine

C9H16BrN3 — CID 106844741

IUPAC4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine
SMILESCn1ccc(CNCCCCBr)n1
InChIInChI=1S/C9H16BrN3/c1-13-7-4-9(12-13)8-11-6-3-2-5-10/h4,7,11H,2-3,5-6,8H2,1H3
InChIKeyAAOQHUOYORXUPB-UHFFFAOYSA-N
MW246.15 g/mol
LogP1.68
Rot. Bonds6

About 4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine

4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine (PubChem CID 106844741) has the molecular formula C9H16BrN3 and a molecular weight of 246.15 g/mol. Its IUPAC name is 4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine
PubChem CID106844741
Molecular FormulaC9H16BrN3
Molecular Weight246.15 g/mol
Exact Mass245.05
IUPAC Name4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine
SMILESCn1ccc(CNCCCCBr)n1
InChIInChI=1S/C9H16BrN3/c1-13-7-4-9(12-13)8-11-6-3-2-5-10/h4,7,11H,2-3,5-6,8H2,1H3
InChIKeyAAOQHUOYORXUPB-UHFFFAOYSA-N
XLogP1.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 51.68
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

6-[(1-methylpyrazol-3-yl)methylamino]hexanoic acid
CID 82882592
N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-1-amine
CID 78920976
N',N'-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 78923359
1-(1-methylpyrazol-3-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884404
2-ethylsulfonyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78924573
N-[(1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 78920944
3-[2-[(1-methylpyrazol-3-yl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649017
2-[(1-methylpyrazol-3-yl)methylamino]acetonitrile
CID 82881600
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82871684
1-bromo-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine
CID 107859736
5-bromo-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]pentan-1-amine
CID 107204808
N-[(5-bromofuran-2-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82882116

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine (CID 106844741) is 4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine is Cn1ccc(CNCCCCBr)n1.
What is the InChIKey of 4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine?
The InChIKey is AAOQHUOYORXUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3/c1-13-7-4-9(12-13)8-11-6-3-2-5-10/h4,7,11H,2-3,5-6,8H2,1H3.
What are the key properties of 4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine?
4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine has a molecular weight of 246.15 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-methylpyrazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 106844741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).