3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine

C16H20BrN3 — CID 115989351

IUPAC3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine
SMILESCc1nn(C)cc1CNC1CC(c2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrN3/c1-11-14(10-20(2)19-11)9-18-16-7-13(8-16)12-4-3-5-15(17)6-12/h3-6,10,13,16,18H,7-9H2,1-2H3
InChIKeyNGGAHVNVEDFEMI-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.53
Rot. Bonds4

About 3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine

3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine (PubChem CID 115989351) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine
PubChem CID115989351
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine
SMILESCc1nn(C)cc1CNC1CC(c2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrN3/c1-11-14(10-20(2)19-11)9-18-16-7-13(8-16)12-4-3-5-15(17)6-12/h3-6,10,13,16,18H,7-9H2,1-2H3
InChIKeyNGGAHVNVEDFEMI-UHFFFAOYSA-N
XLogP3.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methylcyclobutan-1-amine
CID 115768120
3-(3-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
CID 106704232
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-phenylcyclobutan-1-amine
CID 115885655
3-(3-bromophenyl)-N-[(2,4-difluorophenyl)methyl]cyclobutan-1-amine
CID 62223797
1-(3-cyclopropylphenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 112668473
3-(3-bromophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]cyclobutan-1-amine
CID 65246365
3-(3-bromophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutan-1-amine
CID 60856760
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 112705229
3-(3-bromophenyl)-N-prop-2-enylcyclobutan-1-amine
CID 43632521
3-(3-bromophenyl)-N-[(5-bromothiophen-2-yl)methyl]cyclobutan-1-amine
CID 63452022
3-(3-bromophenyl)-N-[(1-methylcyclopentyl)methyl]cyclobutan-1-amine
CID 63821467
N-[2-[[3-(3-bromophenyl)cyclobutyl]amino]ethyl]acetamide
CID 43634641

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine (CID 115989351) is 3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine is Cc1nn(C)cc1CNC1CC(c2cccc(Br)c2)C1.
What is the InChIKey of 3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine?
The InChIKey is NGGAHVNVEDFEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-11-14(10-20(2)19-11)9-18-16-7-13(8-16)12-4-3-5-15(17)6-12/h3-6,10,13,16,18H,7-9H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine?
3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine has a molecular weight of 334.26 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 115989351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).