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

C14H18BrN3 — CID 103818279

IUPAC3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCc1ccc(NCc2cnn(C(C)C)c2)cc1Br
InChIInChI=1S/C14H18BrN3/c1-10(2)18-9-12(8-17-18)7-16-13-5-4-11(3)14(15)6-13/h4-6,8-10,16H,7H2,1-3H3
InChIKeyVYZQCEGSJSTPLX-UHFFFAOYSA-N
MW308.22 g/mol
LogP4.15
Rot. Bonds4

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

3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline (PubChem CID 103818279) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
PubChem CID103818279
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCc1ccc(NCc2cnn(C(C)C)c2)cc1Br
InChIInChI=1S/C14H18BrN3/c1-10(2)18-9-12(8-17-18)7-16-13-5-4-11(3)14(15)6-13/h4-6,8-10,16H,7H2,1-3H3
InChIKeyVYZQCEGSJSTPLX-UHFFFAOYSA-N
XLogP4.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103720504
6-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
CID 103816369
5-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]pyridin-3-amine
CID 103824003
4-iodo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103825724
N-[(3,4-dibromophenyl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 115881219
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-4-propylaniline
CID 103817805
3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 103825746
N-methyl-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzamide
CID 107095654
3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688607
2-N,2-N-diethyl-5-N-[(1-propan-2-ylpyrazol-4-yl)methyl]pyridine-2,5-diamine
CID 103823681
ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate
CID 106704320

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline (CID 103818279) is 3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline is Cc1ccc(NCc2cnn(C(C)C)c2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The InChIKey is VYZQCEGSJSTPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10(2)18-9-12(8-17-18)7-16-13-5-4-11(3)14(15)6-13/h4-6,8-10,16H,7H2,1-3H3.
What are the key properties of 3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
3-bromo-4-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline has a molecular weight of 308.22 g/mol, XLogP of 4.15, 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-propan-2-ylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103818279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).