1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine

C16H22BrN3 — CID 115888652

IUPAC1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCc1nn(C)cc1CNC(CC)c1cccc(Br)c1
InChIInChI=1S/C16H22BrN3/c1-4-15(12-7-6-8-14(17)9-12)18-10-13-11-20(3)19-16(13)5-2/h6-9,11,15,18H,4-5,10H2,1-3H3
InChIKeySPHBLLMYDYKULM-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.99
Rot. Bonds6

About 1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine

1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 115888652) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID115888652
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCc1nn(C)cc1CNC(CC)c1cccc(Br)c1
InChIInChI=1S/C16H22BrN3/c1-4-15(12-7-6-8-14(17)9-12)18-10-13-11-20(3)19-16(13)5-2/h6-9,11,15,18H,4-5,10H2,1-3H3
InChIKeySPHBLLMYDYKULM-UHFFFAOYSA-N
XLogP3.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methyl-1H-pyrazol-5-yl)(phenyl)methanamine
CID 43817898
1-ethyl-3-methyl-4-[(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methyl]-1H-pyrazole
CID 2986538
N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline
CID 66560343
N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
CID 70692668
1-(4-bromo-2-methylphenyl)-1H-pyrazole
CID 75422432
1-Methyl-N-(2-phenylethyl)-1H-pyrazole-3-methanamine
CID 7017351
3-(4-ethyl-3-phenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine
CID 44321417
(1R)-1-phenyl-N-((1-phenyl-1H-pyrazol-3-yl)methyl)ethanamine
CID 44542931
2-Benzyl-2,4,5,6,7,8-hexahydropyrazolo[4,3-d]azepine
CID 45484727
4-bromo-N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 66560258
4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 66560259
N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 118736303

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine (CID 115888652) is 1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine is CCc1nn(C)cc1CNC(CC)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is SPHBLLMYDYKULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-4-15(12-7-6-8-14(17)9-12)18-10-13-11-20(3)19-16(13)5-2/h6-9,11,15,18H,4-5,10H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine?
1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 336.28 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115888652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).