N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine

C17H23NO3 — CID 105045384

IUPACN-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2cc(C)ccc2o1)C1COCCO1
InChIInChI=1S/C17H23NO3/c1-3-6-18-17(16-11-19-7-8-20-16)15-10-13-9-12(2)4-5-14(13)21-15/h4-5,9-10,16-18H,3,6-8,11H2,1-2H3
InChIKeyWSXXPHOSRCLKNP-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.20
Rot. Bonds5

About N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine

N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine (PubChem CID 105045384) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
PubChem CID105045384
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2cc(C)ccc2o1)C1COCCO1
InChIInChI=1S/C17H23NO3/c1-3-6-18-17(16-11-19-7-8-20-16)15-10-13-9-12(2)4-5-14(13)21-15/h4-5,9-10,16-18H,3,6-8,11H2,1-2H3
InChIKeyWSXXPHOSRCLKNP-UHFFFAOYSA-N
XLogP3.20
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105044189
N-[(5-methyl-1-benzofuran-2-yl)-(oxan-3-yl)methyl]propan-1-amine
CID 114729168
N-[1,4-dioxan-2-yl-(3-methylphenyl)methyl]propan-1-amine
CID 65352691
1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methanol
CID 115836405
N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 65352236
N-[(5-chloro-1-benzofuran-2-yl)-(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 114730026
N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 115867535
2,3-dimethyl-1-(5-methyl-1-benzofuran-2-yl)-N-propylbutan-1-amine
CID 105045138
N-[(2,6-difluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 65352954
N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 81473205
1-(5-methyl-1-benzofuran-2-yl)-N-propylprop-2-yn-1-amine
CID 105158225
N-[(5-methyl-1-benzofuran-2-yl)-phenylmethyl]propan-1-amine
CID 114727860

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine (CID 105045384) is N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine is CCCNC(c1cc2cc(C)ccc2o1)C1COCCO1.
What is the InChIKey of N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The InChIKey is WSXXPHOSRCLKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-6-18-17(16-11-19-7-8-20-16)15-10-13-9-12(2)4-5-14(13)21-15/h4-5,9-10,16-18H,3,6-8,11H2,1-2H3.
What are the key properties of N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine has a molecular weight of 289.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105045384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).