4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

C15H20BrN3 — CID 54863746

IUPAC4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1cc(Br)cc(C)c1NCc1c(C)nn(C)c1C
InChIInChI=1S/C15H20BrN3/c1-9-6-13(16)7-10(2)15(9)17-8-14-11(3)18-19(5)12(14)4/h6-7,17H,8H2,1-5H3
InChIKeyKDFHOYWMBMGVCH-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.03
Rot. Bonds3

About 4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (PubChem CID 54863746) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
PubChem CID54863746
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1cc(Br)cc(C)c1NCc1c(C)nn(C)c1C
InChIInChI=1S/C15H20BrN3/c1-9-6-13(16)7-10(2)15(9)17-8-14-11(3)18-19(5)12(14)4/h6-7,17H,8H2,1-5H3
InChIKeyKDFHOYWMBMGVCH-UHFFFAOYSA-N
XLogP4.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 65491585
2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 82889594
1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79174504
4-bromo-2,6-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 54863710
4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 114901997
5-bromo-2-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 107286391
2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 115755792
2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28938789
6-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]quinazolin-4-amine
CID 110431581
4-bromo-2,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43142883
1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60957957
3-bromo-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
CID 103877986

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (CID 54863746) is 4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is Cc1cc(Br)cc(C)c1NCc1c(C)nn(C)c1C.
What is the InChIKey of 4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is KDFHOYWMBMGVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-9-6-13(16)7-10(2)15(9)17-8-14-11(3)18-19(5)12(14)4/h6-7,17H,8H2,1-5H3.
What are the key properties of 4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 322.25 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 54863746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).