N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine

C17H25NOS2 — CID 103346208

IUPACN-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cccc2c1OCC2)C1CSC(C)C(C)S1
InChIInChI=1S/C17H25NOS2/c1-4-18-16(15-10-20-11(2)12(3)21-15)14-7-5-6-13-8-9-19-17(13)14/h5-7,11-12,15-16,18H,4,8-10H2,1-3H3
InChIKeyAARCXUROMJJFOP-UHFFFAOYSA-N
MW323.53 g/mol
LogP3.90
Rot. Bonds4

About N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine

N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 103346208) has the molecular formula C17H25NOS2 and a molecular weight of 323.53 g/mol. Its IUPAC name is N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
PubChem CID103346208
Molecular FormulaC17H25NOS2
Molecular Weight323.53 g/mol
Exact Mass323.14
IUPAC NameN-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cccc2c1OCC2)C1CSC(C)C(C)S1
InChIInChI=1S/C17H25NOS2/c1-4-18-16(15-10-20-11(2)12(3)21-15)14-7-5-6-13-8-9-19-17(13)14/h5-7,11-12,15-16,18H,4,8-10H2,1-3H3
InChIKeyAARCXUROMJJFOP-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[2,3-dihydro-1-benzofuran-7-yl(thian-2-yl)methyl]ethanamine
CID 114745936
N-[2,3-dihydro-1-benzofuran-7-yl(thiolan-3-yl)methyl]ethanamine
CID 105189400
N-[2,3-dihydro-1-benzofuran-7-yl-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105053489
1-(2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114746006
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
CID 103346193
N-[3,4-dihydro-2H-pyran-6-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346139
1-(2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 105053334
N-[2,3-dihydro-1-benzofuran-7-yl-(5-methylthiophen-2-yl)methyl]ethanamine
CID 105053509
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 103346465
N-[(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethyl]ethanamine
CID 103346089
1-(2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-2-phenylethanamine
CID 114744941
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 103346121

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine (CID 103346208) is N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1cccc2c1OCC2)C1CSC(C)C(C)S1.
What is the InChIKey of N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is AARCXUROMJJFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS2/c1-4-18-16(15-10-20-11(2)12(3)21-15)14-7-5-6-13-8-9-19-17(13)14/h5-7,11-12,15-16,18H,4,8-10H2,1-3H3.
What are the key properties of N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 323.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 103346208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).