3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline

C15H20BrN3 — CID 55201550

IUPAC3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCc1ccc(NCc2cn(C)nc2C(C)C)cc1Br
InChIInChI=1S/C15H20BrN3/c1-10(2)15-12(9-19(4)18-15)8-17-13-6-5-11(3)14(16)7-13/h5-7,9-10,17H,8H2,1-4H3
InChIKeyJBCABSKHVQRBGT-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.23
Rot. Bonds4

About 3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline

3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline (PubChem CID 55201550) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
PubChem CID55201550
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCc1ccc(NCc2cn(C)nc2C(C)C)cc1Br
InChIInChI=1S/C15H20BrN3/c1-10(2)15-12(9-19(4)18-15)8-17-13-6-5-11(3)14(16)7-13/h5-7,9-10,17H,8H2,1-4H3
InChIKeyJBCABSKHVQRBGT-UHFFFAOYSA-N
XLogP4.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N,3-N,4-trimethyl-1-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]benzene-1,3-diamine
CID 115376869
5-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
CID 103823917
2,4-dibromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 43780921
2-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-3H-benzimidazol-5-amine
CID 43791200
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 43759218
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-propylaniline
CID 43769110
2-bromo-4-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 81262106
2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile
CID 62318042
3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103818279
3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 63334301
2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107278051
4-methoxy-2-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 62872595

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline (CID 55201550) is 3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline is Cc1ccc(NCc2cn(C)nc2C(C)C)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline?
The InChIKey is JBCABSKHVQRBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-10(2)15-12(9-19(4)18-15)8-17-13-6-5-11(3)14(16)7-13/h5-7,9-10,17H,8H2,1-4H3.
What are the key properties of 3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline?
3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline has a molecular weight of 322.25 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 55201550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).