N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine

C17H25NO3 — CID 62805438

IUPACN-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)CC(C)O2)C1COCCO1
InChIInChI=1S/C17H25NO3/c1-3-6-18-17(16-11-19-7-8-20-16)13-4-5-15-14(10-13)9-12(2)21-15/h4-5,10,12,16-18H,3,6-9,11H2,1-2H3
InChIKeyXIOYMDSPUHWMAY-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.47
Rot. Bonds5

About N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine

N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine (PubChem CID 62805438) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine
PubChem CID62805438
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)CC(C)O2)C1COCCO1
InChIInChI=1S/C17H25NO3/c1-3-6-18-17(16-11-19-7-8-20-16)13-4-5-15-14(10-13)9-12(2)21-15/h4-5,10,12,16-18H,3,6-9,11H2,1-2H3
InChIKeyXIOYMDSPUHWMAY-UHFFFAOYSA-N
XLogP2.47
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 81330623
5-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 55119762
N-[1,4-dioxan-2-yl-(3-methylphenyl)methyl]propan-1-amine
CID 65352691
N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 79747032
N-[1,4-dioxan-2-yl(quinolin-7-yl)methyl]propan-1-amine
CID 114286917
2-ethyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylbutan-1-amine
CID 43498124
N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 62805613
N-[(3-cyclopropyloxyphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105051921
N-[1-benzofuran-2-yl(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105044189
N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 43498090
N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 65352236
N-[(2,6-difluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 65352954

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine (CID 62805438) is N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine is CCCNC(c1ccc2c(c1)CC(C)O2)C1COCCO1.
What is the InChIKey of N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine?
The InChIKey is XIOYMDSPUHWMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-6-18-17(16-11-19-7-8-20-16)13-4-5-15-14(10-13)9-12(2)21-15/h4-5,10,12,16-18H,3,6-9,11H2,1-2H3.
What are the key properties of N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine?
N-[1,4-dioxan-2-yl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine has a molecular weight of 291.39 g/mol, XLogP of 2.47, 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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 62805438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).