N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine

C16H22BrN3 — CID 82967842

IUPACN-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1-n1nc(C)cc1C
InChIInChI=1S/C16H22BrN3/c1-5-8-18-13(4)15-7-6-14(17)10-16(15)20-12(3)9-11(2)19-20/h6-7,9-10,13,18H,5,8H2,1-4H3
InChIKeyKVFPHHHDGSBDKG-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.31
Rot. Bonds5

About N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine

N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine (PubChem CID 82967842) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
PubChem CID82967842
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC NameN-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1-n1nc(C)cc1C
InChIInChI=1S/C16H22BrN3/c1-5-8-18-13(4)15-7-6-14(17)10-16(15)20-12(3)9-11(2)19-20/h6-7,9-10,13,18H,5,8H2,1-4H3
InChIKeyKVFPHHHDGSBDKG-UHFFFAOYSA-N
XLogP4.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methylphenyl)-3,5-dimethylpyrazole
CID 130121149
1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
CID 82968348
N-[[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
CID 43282149
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82955060
1-[5-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethanol
CID 82970956
4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline
CID 12746688
N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
CID 83220102
N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82970060
N-[1-(5-bromo-2-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 82968272
4-bromo-N-ethyl-N-methyl-2-[1-(propylamino)ethyl]aniline
CID 82971405
N-[1-(4-bromo-2-butan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82975390

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine (CID 82967842) is N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Br)cc1-n1nc(C)cc1C.
What is the InChIKey of N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is KVFPHHHDGSBDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-5-8-18-13(4)15-7-6-14(17)10-16(15)20-12(3)9-11(2)19-20/h6-7,9-10,13,18H,5,8H2,1-4H3.
What are the key properties of N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine?
N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 336.28 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 82967842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).