N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

C20H27N3O2 — CID 71929306

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCn1cc(C2OCCC2CNCc2cccc3c2OC(C)(C)C3)cn1
InChIInChI=1S/C20H27N3O2/c1-20(2)9-14-5-4-6-15(19(14)25-20)10-21-11-16-7-8-24-18(16)17-12-22-23(3)13-17/h4-6,12-13,16,18,21H,7-11H2,1-3H3
InChIKeyYPEDDPBNVRUDMP-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.00
Rot. Bonds5

About N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 71929306) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID71929306
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCn1cc(C2OCCC2CNCc2cccc3c2OC(C)(C)C3)cn1
InChIInChI=1S/C20H27N3O2/c1-20(2)9-14-5-4-6-15(19(14)25-20)10-21-11-16-7-8-24-18(16)17-12-22-23(3)13-17/h4-6,12-13,16,18,21H,7-11H2,1-3H3
InChIKeyYPEDDPBNVRUDMP-UHFFFAOYSA-N
XLogP3.00
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 71929306) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is Cn1cc(C2OCCC2CNCc2cccc3c2OC(C)(C)C3)cn1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is YPEDDPBNVRUDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2)9-14-5-4-6-15(19(14)25-20)10-21-11-16-7-8-24-18(16)17-12-22-23(3)13-17/h4-6,12-13,16,18,21H,7-11H2,1-3H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 341.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 71929306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).