N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine

C17H25NO — CID 81049022

IUPACN-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCc1c(CNC(C)C)oc2ccc(C(C)(C)C)cc12
InChIInChI=1S/C17H25NO/c1-11(2)18-10-16-12(3)14-9-13(17(4,5)6)7-8-15(14)19-16/h7-9,11,18H,10H2,1-6H3
InChIKeyYOSMRHFLCWLKNI-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.54
Rot. Bonds3

About N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine

N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine (PubChem CID 81049022) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
PubChem CID81049022
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC NameN-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCc1c(CNC(C)C)oc2ccc(C(C)(C)C)cc12
InChIInChI=1S/C17H25NO/c1-11(2)18-10-16-12(3)14-9-13(17(4,5)6)7-8-15(14)19-16/h7-9,11,18H,10H2,1-6H3
InChIKeyYOSMRHFLCWLKNI-UHFFFAOYSA-N
XLogP4.54
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine (CID 81049022) is N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine is Cc1c(CNC(C)C)oc2ccc(C(C)(C)C)cc12.
What is the InChIKey of N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The InChIKey is YOSMRHFLCWLKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-11(2)18-10-16-12(3)14-9-13(17(4,5)6)7-8-15(14)19-16/h7-9,11,18H,10H2,1-6H3.
What are the key properties of N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine?
N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine has a molecular weight of 259.39 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 81049022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).