2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline

C14H18BrN3O — CID 116803954

IUPAC2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline
SMILESCC(C)n1cc(OCCNc2ccccc2Br)cn1
InChIInChI=1S/C14H18BrN3O/c1-11(2)18-10-12(9-17-18)19-8-7-16-14-6-4-3-5-13(14)15/h3-6,9-11,16H,7-8H2,1-2H3
InChIKeyVNYVFRNYSOVZCU-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.72
Rot. Bonds6

About 2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline

2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline (PubChem CID 116803954) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline
PubChem CID116803954
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline
SMILESCC(C)n1cc(OCCNc2ccccc2Br)cn1
InChIInChI=1S/C14H18BrN3O/c1-11(2)18-10-12(9-17-18)19-8-7-16-14-6-4-3-5-13(14)15/h3-6,9-11,16H,7-8H2,1-2H3
InChIKeyVNYVFRNYSOVZCU-UHFFFAOYSA-N
XLogP3.72
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenoxypropoxy)-1-propan-2-ylpyrazole
CID 116805200
1-(furan-2-yl)-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]ethanamine
CID 116803887
N',N'-dimethyl-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]ethane-1,2-diamine
CID 116803927
4-methyl-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]pentan-1-amine
CID 116803962
4-phenylmethoxy-1-propan-2-ylpyrazole
CID 91900757
N,N-dimethyl-2-(1-propan-2-ylpyrazol-4-yl)oxyethanamine
CID 116805301
3-(1-propan-2-ylpyrazol-4-yl)oxypropan-1-amine
CID 116800727
N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]-2-thiophen-2-ylethanamine
CID 116803900
5-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxy-N-propylpyrimidin-2-amine
CID 116806620
4-[2-(2-chloroethoxy)ethoxy]-1-propan-2-ylpyrazole
CID 116800947
4-[3-(2-methoxyethoxy)propoxy]-1-propan-2-ylpyrazole
CID 103414014
3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103818965

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline (CID 116803954) is 2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline is CC(C)n1cc(OCCNc2ccccc2Br)cn1.
What is the InChIKey of 2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline?
The InChIKey is VNYVFRNYSOVZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-11(2)18-10-12(9-17-18)19-8-7-16-14-6-4-3-5-13(14)15/h3-6,9-11,16H,7-8H2,1-2H3.
What are the key properties of 2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline?
2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline has a molecular weight of 324.22 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(1-propan-2-ylpyrazol-4-yl)oxyethyl]aniline is sourced from PubChem (CID 116803954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).