1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine

C17H18BrN3 — CID 63815004

IUPAC1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1-n1ncc2ccccc21
InChIInChI=1S/C17H18BrN3/c1-2-15(19)9-12-7-8-14(18)10-17(12)21-16-6-4-3-5-13(16)11-20-21/h3-8,10-11,15H,2,9,19H2,1H3
InChIKeyOPSVZIOBLAAQSR-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.07
Rot. Bonds4

About 1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine

1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine (PubChem CID 63815004) has the molecular formula C17H18BrN3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine
PubChem CID63815004
Molecular FormulaC17H18BrN3
Molecular Weight344.26 g/mol
Exact Mass343.07
IUPAC Name1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(Br)cc1-n1ncc2ccccc21
InChIInChI=1S/C17H18BrN3/c1-2-15(19)9-12-7-8-14(18)10-17(12)21-16-6-4-3-5-13(16)11-20-21/h3-8,10-11,15H,2,9,19H2,1H3
InChIKeyOPSVZIOBLAAQSR-UHFFFAOYSA-N
XLogP4.07
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine?
The IUPAC name of 1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine (CID 63815004) is 1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine is CCC(N)Cc1ccc(Br)cc1-n1ncc2ccccc21.
What is the InChIKey of 1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine?
The InChIKey is OPSVZIOBLAAQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3/c1-2-15(19)9-12-7-8-14(18)10-17(12)21-16-6-4-3-5-13(16)11-20-21/h3-8,10-11,15H,2,9,19H2,1H3.
What are the key properties of 1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine?
1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine has a molecular weight of 344.26 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-indazol-1-ylphenyl)butan-2-amine is sourced from PubChem (CID 63815004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).