N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine

C21H24BrN3O — CID 167829497

IUPACN-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine
SMILESCCCC(NCc1nn(C)cc1Br)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H24BrN3O/c1-3-7-20(23-14-21-19(22)15-25(2)24-21)16-10-12-18(13-11-16)26-17-8-5-4-6-9-17/h4-6,8-13,15,20,23H,3,7,14H2,1-2H3
InChIKeyQSYAVTVGCLIQNB-UHFFFAOYSA-N
MW414.35 g/mol
LogP5.61
Rot. Bonds8

About N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine

N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine (PubChem CID 167829497) has the molecular formula C21H24BrN3O and a molecular weight of 414.35 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine
PubChem CID167829497
Molecular FormulaC21H24BrN3O
Molecular Weight414.35 g/mol
Exact Mass413.11
IUPAC NameN-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine
SMILESCCCC(NCc1nn(C)cc1Br)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H24BrN3O/c1-3-7-20(23-14-21-19(22)15-25(2)24-21)16-10-12-18(13-11-16)26-17-8-5-4-6-9-17/h4-6,8-13,15,20,23H,3,7,14H2,1-2H3
InChIKeyQSYAVTVGCLIQNB-UHFFFAOYSA-N
XLogP5.61
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.35
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,4-dimethylpyrazol-3-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine
CID 166338655
N-methyl-1-(4-phenoxyphenyl)butan-1-amine
CID 19069357
(1R)-N-methyl-1-(4-phenoxyphenyl)butan-1-amine
CID 54006451
N-[2-(5-methyltetrazol-2-yl)ethyl]-1-(4-phenoxyphenyl)butan-1-amine
CID 166383130
1-(4-phenoxyphenyl)-N-(3-pyrazol-1-ylpropyl)butan-1-amine
CID 166338628
1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine
CID 166338702
3-ethyl-1-methyl-N-(1-phenylbutyl)pyrazol-4-amine
CID 103932600
(2S)-2-[(4-bromo-1-methylpyrazol-3-yl)methylamino]-3-phenylpropanoic acid
CID 166267203
3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine
CID 166338722
3-[[1-(4-phenoxyphenyl)butylamino]methyl]azetidin-3-ol
CID 166338701
N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine
CID 62999017
N-[1-(4-chlorophenyl)butyl]-4-phenoxyaniline
CID 4712113

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine (CID 167829497) is N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine is CCCC(NCc1nn(C)cc1Br)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine?
The InChIKey is QSYAVTVGCLIQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O/c1-3-7-20(23-14-21-19(22)15-25(2)24-21)16-10-12-18(13-11-16)26-17-8-5-4-6-9-17/h4-6,8-13,15,20,23H,3,7,14H2,1-2H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine?
N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine has a molecular weight of 414.35 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-1-(4-phenoxyphenyl)butan-1-amine is sourced from PubChem (CID 167829497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).