N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine

C15H20BrN3O — CID 114649647

IUPACN-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine
SMILESCCCNC(COc1ccccc1)c1c(Br)cnn1C
InChIInChI=1S/C15H20BrN3O/c1-3-9-17-14(15-13(16)10-18-19(15)2)11-20-12-7-5-4-6-8-12/h4-8,10,14,17H,3,9,11H2,1-2H3
InChIKeyJZKSTKFCQOGJJQ-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.30
Rot. Bonds7

About N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine

N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine (PubChem CID 114649647) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine
PubChem CID114649647
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC NameN-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine
SMILESCCCNC(COc1ccccc1)c1c(Br)cnn1C
InChIInChI=1S/C15H20BrN3O/c1-3-9-17-14(15-13(16)10-18-19(15)2)11-20-12-7-5-4-6-8-12/h4-8,10,14,17H,3,9,11H2,1-2H3
InChIKeyJZKSTKFCQOGJJQ-UHFFFAOYSA-N
XLogP3.30
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-ethoxyethyl]propan-1-amine
CID 114655999
1-(4-bromo-1-methylpyrazol-5-yl)-N-propylbutan-1-amine
CID 114647947
N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 114647443
1-(4-bromo-1-methylpyrazol-5-yl)-N-propyl-3-pyridin-4-ylpropan-1-amine
CID 105189818
N-(2-phenoxy-1-pyrazin-2-ylethyl)propan-1-amine
CID 63969223
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 114646039
N-[(4-bromo-1-methylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]propan-1-amine
CID 114660620
N-[1-(4-chlorophenyl)-2-phenoxyethyl]propan-1-amine
CID 63416707
1-(4-bromo-1-methylpyrazol-5-yl)-2,3-dimethyl-N-propylbutan-1-amine
CID 105053947
N-[1-(3,4-dimethylphenyl)-2-phenoxyethyl]propan-1-amine
CID 63416441
N-[(2-bromofuran-3-yl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 106858842
N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-(cyclohexen-1-yl)ethyl]propan-1-amine
CID 114660904

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine (CID 114649647) is N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine is CCCNC(COc1ccccc1)c1c(Br)cnn1C.
What is the InChIKey of N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine?
The InChIKey is JZKSTKFCQOGJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-3-9-17-14(15-13(16)10-18-19(15)2)11-20-12-7-5-4-6-8-12/h4-8,10,14,17H,3,9,11H2,1-2H3.
What are the key properties of N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine?
N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine has a molecular weight of 338.25 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-phenoxyethyl]propan-1-amine is sourced from PubChem (CID 114649647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).