1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine

C13H15BrClN3 — CID 55015504

IUPAC1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine
SMILESCCC(N)C(c1ccc(Br)cc1)n1cc(Cl)cn1
InChIInChI=1S/C13H15BrClN3/c1-2-12(16)13(18-8-11(15)7-17-18)9-3-5-10(14)6-4-9/h3-8,12-13H,2,16H2,1H3
InChIKeyAGNPBQBBRWSLRU-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.63
Rot. Bonds4

About 1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine

1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine (PubChem CID 55015504) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine
PubChem CID55015504
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine
SMILESCCC(N)C(c1ccc(Br)cc1)n1cc(Cl)cn1
InChIInChI=1S/C13H15BrClN3/c1-2-12(16)13(18-8-11(15)7-17-18)9-3-5-10(14)6-4-9/h3-8,12-13H,2,16H2,1H3
InChIKeyAGNPBQBBRWSLRU-UHFFFAOYSA-N
XLogP3.63
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine (CID 55015504) is 1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine is CCC(N)C(c1ccc(Br)cc1)n1cc(Cl)cn1.
What is the InChIKey of 1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine?
The InChIKey is AGNPBQBBRWSLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-2-12(16)13(18-8-11(15)7-17-18)9-3-5-10(14)6-4-9/h3-8,12-13H,2,16H2,1H3.
What are the key properties of 1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine?
1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine has a molecular weight of 328.64 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(4-chloropyrazol-1-yl)butan-2-amine is sourced from PubChem (CID 55015504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).