N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine

C16H19NO2S — CID 105162028

IUPACN-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)s1)c1cccc2c1OCCO2
InChIInChI=1S/C16H19NO2S/c1-3-17-15(14-8-7-11(2)20-14)12-5-4-6-13-16(12)19-10-9-18-13/h4-8,15,17H,3,9-10H2,1-2H3
InChIKeyYVJZGMWENLVCOA-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.53
Rot. Bonds4

About N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine

N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 105162028) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID105162028
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC NameN-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C)s1)c1cccc2c1OCCO2
InChIInChI=1S/C16H19NO2S/c1-3-17-15(14-8-7-11(2)20-14)12-5-4-6-13-16(12)19-10-9-18-13/h4-8,15,17H,3,9-10H2,1-2H3
InChIKeyYVJZGMWENLVCOA-UHFFFAOYSA-N
XLogP3.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,3-dihydro-1-benzofuran-7-yl-(5-methylthiophen-2-yl)methyl]ethanamine
CID 105053509
N-[2,3-dihydro-1,4-benzodioxin-5-yl-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102841110
N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
CID 105099624
N-[2,3-dihydro-1,4-benzodioxin-5-yl(furan-2-yl)methyl]ethanamine
CID 105146902
N-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
CID 105106296
N-[(5-bromothiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methyl]ethanamine
CID 114745403
(3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol
CID 97177429
N-[3,4-dihydro-2H-chromen-6-yl-(5-methylthiophen-2-yl)methyl]ethanamine
CID 61026721
N-[[2-(2-methoxyethoxy)phenyl]-(5-methylthiophen-2-yl)methyl]ethanamine
CID 105035372
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-chromen-8-yl)methyl]ethanamine
CID 105049023
N-[(2-fluoro-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 62515682
N-[(2,5-dibromophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 43489620

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine (CID 105162028) is N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(C)s1)c1cccc2c1OCCO2.
What is the InChIKey of N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is YVJZGMWENLVCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-17-15(14-8-7-11(2)20-14)12-5-4-6-13-16(12)19-10-9-18-13/h4-8,15,17H,3,9-10H2,1-2H3.
What are the key properties of N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine?
N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 289.40 g/mol, XLogP of 3.53, 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-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 105162028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).