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

C16H21NO3 — CID 105044189

IUPACN-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2ccccc2o1)C1COCCO1
InChIInChI=1S/C16H21NO3/c1-2-7-17-16(15-11-18-8-9-19-15)14-10-12-5-3-4-6-13(12)20-14/h3-6,10,15-17H,2,7-9,11H2,1H3
InChIKeyJCEULWJZDFNAEK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.89
Rot. Bonds5

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

N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine (PubChem CID 105044189) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine
PubChem CID105044189
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC NameN-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2ccccc2o1)C1COCCO1
InChIInChI=1S/C16H21NO3/c1-2-7-17-16(15-11-18-8-9-19-15)14-10-12-5-3-4-6-13(12)20-14/h3-6,10,15-17H,2,7-9,11H2,1H3
InChIKeyJCEULWJZDFNAEK-UHFFFAOYSA-N
XLogP2.89
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1,4-dioxan-2-yl-(5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 105045384
N-[1-benzofuran-2-yl-(4-methylmorpholin-2-yl)methyl]propan-1-amine
CID 114729699
N-[1-benzofuran-2-yl(6-bicyclo[3.1.0]hexanyl)methyl]propan-1-amine
CID 105043984
N-[1,4-dioxan-2-yl-(3-methylphenyl)methyl]propan-1-amine
CID 65352691
N-[(2,6-difluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 65352954
N-[1,4-dioxan-2-yl(quinolin-7-yl)methyl]propan-1-amine
CID 114286917
N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 65352236
N-[(3-cyclopropyloxyphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105051921
N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine
CID 62805438
N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 62805613
N-[1-(1-benzofuran-2-yl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 63091681
N-[(2,6-difluoro-3-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 115867535

Frequently Asked Questions

What is the IUPAC name of N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine (CID 105044189) is N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine is CCCNC(c1cc2ccccc2o1)C1COCCO1.
What is the InChIKey of N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine?
The InChIKey is JCEULWJZDFNAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-7-17-16(15-11-18-8-9-19-15)14-10-12-5-3-4-6-13(12)20-14/h3-6,10,15-17H,2,7-9,11H2,1H3.
What are the key properties of N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine?
N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine has a molecular weight of 275.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105044189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).