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

C17H21N3O — CID 63640455

IUPAC(3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCc1ccc2c(C)c(C(N)c3c(C)nn(C)c3C)oc2c1
InChIInChI=1S/C17H21N3O/c1-9-6-7-13-10(2)17(21-14(13)8-9)16(18)15-11(3)19-20(5)12(15)4/h6-8,16H,18H2,1-5H3
InChIKeyRSRVZWPXUSNHSJ-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.45
Rot. Bonds2

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

(3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine (PubChem CID 63640455) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
PubChem CID63640455
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCc1ccc2c(C)c(C(N)c3c(C)nn(C)c3C)oc2c1
InChIInChI=1S/C17H21N3O/c1-9-6-7-13-10(2)17(21-14(13)8-9)16(18)15-11(3)19-20(5)12(15)4/h6-8,16H,18H2,1-5H3
InChIKeyRSRVZWPXUSNHSJ-UHFFFAOYSA-N
XLogP3.45
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The IUPAC name of (3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine (CID 63640455) is (3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine.
What is the SMILES notation for (3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The canonical SMILES for (3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine is Cc1ccc2c(C)c(C(N)c3c(C)nn(C)c3C)oc2c1.
What is the InChIKey of (3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The InChIKey is RSRVZWPXUSNHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-9-6-7-13-10(2)17(21-14(13)8-9)16(18)15-11(3)19-20(5)12(15)4/h6-8,16H,18H2,1-5H3.
What are the key properties of (3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
(3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine has a molecular weight of 283.38 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine is sourced from PubChem (CID 63640455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).