5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine

C14H20BrN3 — CID 107320459

IUPAC5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine
SMILESCn1nc(CNCCCCCBr)c2ccccc21
InChIInChI=1S/C14H20BrN3/c1-18-14-8-4-3-7-12(14)13(17-18)11-16-10-6-2-5-9-15/h3-4,7-8,16H,2,5-6,9-11H2,1H3
InChIKeyFIGLUBOZKHQUPB-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.23
Rot. Bonds7

About 5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine

5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine (PubChem CID 107320459) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine
PubChem CID107320459
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine
SMILESCn1nc(CNCCCCCBr)c2ccccc21
InChIInChI=1S/C14H20BrN3/c1-18-14-8-4-3-7-12(14)13(17-18)11-16-10-6-2-5-9-15/h3-4,7-8,16H,2,5-6,9-11H2,1H3
InChIKeyFIGLUBOZKHQUPB-UHFFFAOYSA-N
XLogP3.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine?
The IUPAC name of 5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine (CID 107320459) is 5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine.
What is the SMILES notation for 5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine?
The canonical SMILES for 5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine is Cn1nc(CNCCCCCBr)c2ccccc21.
What is the InChIKey of 5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine?
The InChIKey is FIGLUBOZKHQUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-18-14-8-4-3-7-12(14)13(17-18)11-16-10-6-2-5-9-15/h3-4,7-8,16H,2,5-6,9-11H2,1H3.
What are the key properties of 5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine?
5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine has a molecular weight of 310.24 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-methylindazol-3-yl)methyl]pentan-1-amine is sourced from PubChem (CID 107320459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).