2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline

C15H19BrClN3 — CID 104722746

IUPAC2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline
SMILESCc1cc(Br)c(NCc2cnn(C(C)(C)C)c2)cc1Cl
InChIInChI=1S/C15H19BrClN3/c1-10-5-12(16)14(6-13(10)17)18-7-11-8-19-20(9-11)15(2,3)4/h5-6,8-9,18H,7H2,1-4H3
InChIKeyIVHOYABJCVRYME-UHFFFAOYSA-N
MW356.70 g/mol
LogP4.97
Rot. Bonds3

About 2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline

2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline (PubChem CID 104722746) has the molecular formula C15H19BrClN3 and a molecular weight of 356.70 g/mol. Its IUPAC name is 2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline
PubChem CID104722746
Molecular FormulaC15H19BrClN3
Molecular Weight356.70 g/mol
Exact Mass355.05
IUPAC Name2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline
SMILESCc1cc(Br)c(NCc2cnn(C(C)(C)C)c2)cc1Cl
InChIInChI=1S/C15H19BrClN3/c1-10-5-12(16)14(6-13(10)17)18-7-11-8-19-20(9-11)15(2,3)4/h5-6,8-9,18H,7H2,1-4H3
InChIKeyIVHOYABJCVRYME-UHFFFAOYSA-N
XLogP4.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.70
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-chloro-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 102881041
N-[(1-tert-butylpyrazol-4-yl)methyl]-2-chloro-6-methylaniline
CID 66252439
4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol
CID 107679293
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline
CID 43762334
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
CID 62809630
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline
CID 43759683
2-bromo-5-chloro-N-[(2-chlorophenyl)methyl]-4-methylaniline
CID 104722481
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
CID 82815618
3-[(2-bromo-5-chloro-4-methylanilino)methyl]-5-fluorobenzonitrile
CID 104723462
2-bromo-5-chloro-N-[(2,3-dimethylphenyl)methyl]-4-methylaniline
CID 104723045
2-bromo-5-chloro-N-(2-cyclopentylethyl)-4-methylaniline
CID 114191103

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline?
The IUPAC name of 2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline (CID 104722746) is 2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline?
The canonical SMILES for 2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline is Cc1cc(Br)c(NCc2cnn(C(C)(C)C)c2)cc1Cl.
What is the InChIKey of 2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline?
The InChIKey is IVHOYABJCVRYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClN3/c1-10-5-12(16)14(6-13(10)17)18-7-11-8-19-20(9-11)15(2,3)4/h5-6,8-9,18H,7H2,1-4H3.
What are the key properties of 2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline?
2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline has a molecular weight of 356.70 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-tert-butylpyrazol-4-yl)methyl]-5-chloro-4-methylaniline is sourced from PubChem (CID 104722746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).