(4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine

C13H16BrN3 — CID 115815769

IUPAC(4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine
SMILESCCn1cc(C(N)c2ccc(Br)cc2C)cn1
InChIInChI=1S/C13H16BrN3/c1-3-17-8-10(7-16-17)13(15)12-5-4-11(14)6-9(12)2/h4-8,13H,3,15H2,1-2H3
InChIKeyXPXKPUHOFGBWGA-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.02
Rot. Bonds3

About (4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine

(4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine (PubChem CID 115815769) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine
PubChem CID115815769
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name(4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine
SMILESCCn1cc(C(N)c2ccc(Br)cc2C)cn1
InChIInChI=1S/C13H16BrN3/c1-3-17-8-10(7-16-17)13(15)12-5-4-11(14)6-9(12)2/h4-8,13H,3,15H2,1-2H3
InChIKeyXPXKPUHOFGBWGA-UHFFFAOYSA-N
XLogP3.02
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-3-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine
CID 114024187
(6-bromonaphthalen-2-yl)-(1-ethylpyrazol-4-yl)methanamine
CID 115816373
(2-bromo-5-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine
CID 115816294
(4-bromo-2-methylphenyl)-pyrimidin-5-ylmethanamine
CID 115827119
(4-bromo-2,6-difluorophenyl)-(1-ethylpyrazol-4-yl)methanamine
CID 115816422
N-[(2,4-dibromophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 107945249
(4-bromo-2-methylphenyl)-(3,4-dichlorophenyl)methanamine
CID 43629765
(1-ethylpyrazol-4-yl)-(2-methyl-4-pyridinyl)methanamine
CID 106754993
(4-bromo-2-methylphenyl)-(4-butylphenyl)methanamine
CID 43629735
(2-ethoxyphenyl)-(1-ethylpyrazol-4-yl)methanamine
CID 113330367
N-[(4-bromo-2-methoxyphenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115816130
1-(5-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115822181

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine?
The IUPAC name of (4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine (CID 115815769) is (4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine.
What is the SMILES notation for (4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine?
The canonical SMILES for (4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine is CCn1cc(C(N)c2ccc(Br)cc2C)cn1.
What is the InChIKey of (4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine?
The InChIKey is XPXKPUHOFGBWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-3-17-8-10(7-16-17)13(15)12-5-4-11(14)6-9(12)2/h4-8,13H,3,15H2,1-2H3.
What are the key properties of (4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine?
(4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine has a molecular weight of 294.20 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)-(1-ethylpyrazol-4-yl)methanamine is sourced from PubChem (CID 115815769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).