1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine

C13H21NOS — CID 83985513

IUPAC1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine
SMILESCNC(C)Cc1cc2c(s1)CCCC2OC
InChIInChI=1S/C13H21NOS/c1-9(14-2)7-10-8-11-12(15-3)5-4-6-13(11)16-10/h8-9,12,14H,4-7H2,1-3H3
InChIKeyBJSOSOSFZUDFBY-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.92
Rot. Bonds4

About 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine

1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine (PubChem CID 83985513) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine
PubChem CID83985513
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine
SMILESCNC(C)Cc1cc2c(s1)CCCC2OC
InChIInChI=1S/C13H21NOS/c1-9(14-2)7-10-8-11-12(15-3)5-4-6-13(11)16-10/h8-9,12,14H,4-7H2,1-3H3
InChIKeyBJSOSOSFZUDFBY-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-7-yl)-N-methylmethanamine
CID 178313545
1-[5-(methoxymethyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methylmethanamine
CID 178314040
N-methyl-1-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 68334692
1-(2-fluoro-6,7,8,9-tetrahydro-4H-thieno[3,2-c]oxocin-4-yl)-N-methylmethanamine
CID 123376420
ethane;N-methyl-1-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methanamine
CID 142603267
(2'R,6'S)-2-(2,2-difluoroethyl)-2',6'-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725625
(2'S,6'R)-2',6'-dimethyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725672
(2'S,7R)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139778
2-(2,2-Difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140580
(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140653
(2'S,7R)-2'-methyl-2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140735
2',6'-Dimethyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 175697221

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine (CID 83985513) is 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine is CNC(C)Cc1cc2c(s1)CCCC2OC.
What is the InChIKey of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine?
The InChIKey is BJSOSOSFZUDFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-9(14-2)7-10-8-11-12(15-3)5-4-6-13(11)16-10/h8-9,12,14H,4-7H2,1-3H3.
What are the key properties of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine?
1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine has a molecular weight of 239.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 83985513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).