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

C10H17Br2N3 — CID 83187571

IUPAC4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine
SMILESCc1nn(C)c(CNC(C)CCBr)c1Br
InChIInChI=1S/C10H17Br2N3/c1-7(4-5-11)13-6-9-10(12)8(2)14-15(9)3/h7,13H,4-6H2,1-3H3
InChIKeyNITXRHICPCFUPL-UHFFFAOYSA-N
MW339.08 g/mol
LogP2.75
Rot. Bonds5

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

4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine (PubChem CID 83187571) has the molecular formula C10H17Br2N3 and a molecular weight of 339.08 g/mol. Its IUPAC name is 4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine
PubChem CID83187571
Molecular FormulaC10H17Br2N3
Molecular Weight339.08 g/mol
Exact Mass336.98
IUPAC Name4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine
SMILESCc1nn(C)c(CNC(C)CCBr)c1Br
InChIInChI=1S/C10H17Br2N3/c1-7(4-5-11)13-6-9-10(12)8(2)14-15(9)3/h7,13H,4-6H2,1-3H3
InChIKeyNITXRHICPCFUPL-UHFFFAOYSA-N
XLogP2.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.08
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol
CID 79249368
4-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]butan-2-amine
CID 83188403
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
CID 81359014
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287507
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-N-ethyl-N-methylpropanamide
CID 103108596
(1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81399912
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 107302795
4-bromo-5-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 66049822
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760117
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83144029
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81372922
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine
CID 107302780

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine?
The IUPAC name of 4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine (CID 83187571) is 4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine?
The canonical SMILES for 4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine is Cc1nn(C)c(CNC(C)CCBr)c1Br.
What is the InChIKey of 4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine?
The InChIKey is NITXRHICPCFUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Br2N3/c1-7(4-5-11)13-6-9-10(12)8(2)14-15(9)3/h7,13H,4-6H2,1-3H3.
What are the key properties of 4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine?
4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine has a molecular weight of 339.08 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine is sourced from PubChem (CID 83187571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).