1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine

C15H19NO2S — CID 114909813

IUPAC1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCC(NCC1COCCO1)c1cc2ccccc2s1
InChIInChI=1S/C15H19NO2S/c1-11(16-9-13-10-17-6-7-18-13)15-8-12-4-2-3-5-14(12)19-15/h2-5,8,11,13,16H,6-7,9-10H2,1H3
InChIKeyJMVQIAJBALPHRP-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.97
Rot. Bonds4

About 1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine

1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (PubChem CID 114909813) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
PubChem CID114909813
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCC(NCC1COCCO1)c1cc2ccccc2s1
InChIInChI=1S/C15H19NO2S/c1-11(16-9-13-10-17-6-7-18-13)15-8-12-4-2-3-5-14(12)19-15/h2-5,8,11,13,16H,6-7,9-10H2,1H3
InChIKeyJMVQIAJBALPHRP-UHFFFAOYSA-N
XLogP2.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-2-yl)-N-[2-(oxan-2-yl)ethyl]ethanamine
CID 104579371
N-(1,4-dioxan-2-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81323082
N-[1-(1-benzothiophen-2-yl)ethyl]oxan-4-amine
CID 115718255
1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907396
(2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
CID 129429860
1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907448
1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907301
N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54907826
N-[1-(1-benzothiophen-2-yl)ethyl]prop-2-en-1-amine
CID 104579324
3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
CID 54907263
1-(1-benzothiophen-2-yl)-N-(2-methoxyethyl)ethanamine
CID 114983148
N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 61024592

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The IUPAC name of 1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (CID 114909813) is 1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is CC(NCC1COCCO1)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The InChIKey is JMVQIAJBALPHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-11(16-9-13-10-17-6-7-18-13)15-8-12-4-2-3-5-14(12)19-15/h2-5,8,11,13,16H,6-7,9-10H2,1H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine has a molecular weight of 277.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is sourced from PubChem (CID 114909813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).