(1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine

C14H18BrN3 — CID 113350412

IUPAC(1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESC[C@@H](NCCc1cnn(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3/c1-11(13-3-5-14(15)6-4-13)16-8-7-12-9-17-18(2)10-12/h3-6,9-11,16H,7-8H2,1-2H3/t11-/m1/s1
InChIKeyVWTQMANQACYANZ-LLVKDONJSA-N
MW308.22 g/mol
LogP3.08
Rot. Bonds5

About (1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine

(1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (PubChem CID 113350412) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is (1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
PubChem CID113350412
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name(1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESC[C@@H](NCCc1cnn(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3/c1-11(13-3-5-14(15)6-4-13)16-8-7-12-9-17-18(2)10-12/h3-6,9-11,16H,7-8H2,1-2H3/t11-/m1/s1
InChIKeyVWTQMANQACYANZ-LLVKDONJSA-N
XLogP3.08
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The IUPAC name of (1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (CID 113350412) is (1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for (1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The canonical SMILES for (1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is C[C@@H](NCCc1cnn(C)c1)c1ccc(Br)cc1.
What is the InChIKey of (1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The InChIKey is VWTQMANQACYANZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-11(13-3-5-14(15)6-4-13)16-8-7-12-9-17-18(2)10-12/h3-6,9-11,16H,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
(1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 113350412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).