(6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine

C16H18BrN3O — CID 102949445

IUPAC(6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCc1nn(C)c(C)c1C(N)c1oc2cc(Br)ccc2c1C
InChIInChI=1S/C16H18BrN3O/c1-8-12-6-5-11(17)7-13(12)21-16(8)15(18)14-9(2)19-20(4)10(14)3/h5-7,15H,18H2,1-4H3
InChIKeyLIFMAAJHTHNIIR-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.90
Rot. Bonds2

About (6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine

(6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine (PubChem CID 102949445) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is (6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
PubChem CID102949445
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name(6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCc1nn(C)c(C)c1C(N)c1oc2cc(Br)ccc2c1C
InChIInChI=1S/C16H18BrN3O/c1-8-12-6-5-11(17)7-13(12)21-16(8)15(18)14-9(2)19-20(4)10(14)3/h5-7,15H,18H2,1-4H3
InChIKeyLIFMAAJHTHNIIR-UHFFFAOYSA-N
XLogP3.90
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 63640455
(6-bromo-3-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanamine
CID 102949424
(6-bromo-3-methyl-1-benzofuran-2-yl)-(2-methoxyphenyl)methanamine
CID 102949449
(6-bromo-3-methyl-1-benzofuran-2-yl)-(2,4-dichlorophenyl)methanamine
CID 102949457
(6-bromo-3-methyl-1-benzofuran-2-yl)-(3-methoxyphenyl)methanamine
CID 102949451
(4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 114321377
(5-bromofuran-2-yl)-(5-bromo-3-methyl-1-benzofuran-2-yl)methanamine
CID 104653863
methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748913
(7-bromo-2-oxochromen-4-yl)methyl 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 38850535
(2,4,5-trimethylphenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 105155071
(5-bromo-3-methyl-1-benzofuran-2-yl)-(2,4-dimethylphenyl)methanamine
CID 43149723
(1,3-dimethylpyrazol-4-yl)-(3-methyl-1-benzofuran-2-yl)methanamine
CID 65197301

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The IUPAC name of (6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine (CID 102949445) is (6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine.
What is the SMILES notation for (6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The canonical SMILES for (6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine is Cc1nn(C)c(C)c1C(N)c1oc2cc(Br)ccc2c1C.
What is the InChIKey of (6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The InChIKey is LIFMAAJHTHNIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-8-12-6-5-11(17)7-13(12)21-16(8)15(18)14-9(2)19-20(4)10(14)3/h5-7,15H,18H2,1-4H3.
What are the key properties of (6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
(6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine has a molecular weight of 348.24 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-methyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine is sourced from PubChem (CID 102949445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).