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

C14H23NOS — CID 83985514

IUPACN-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine
SMILESCCNC(C)Cc1cc2c(s1)CCCC2OC
InChIInChI=1S/C14H23NOS/c1-4-15-10(2)8-11-9-12-13(16-3)6-5-7-14(12)17-11/h9-10,13,15H,4-8H2,1-3H3
InChIKeyMAVGZIOIZVLCGH-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.31
Rot. Bonds5

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

N-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine (PubChem CID 83985514) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine
PubChem CID83985514
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine
SMILESCCNC(C)Cc1cc2c(s1)CCCC2OC
InChIInChI=1S/C14H23NOS/c1-4-15-10(2)8-11-9-12-13(16-3)6-5-7-14(12)17-11/h9-10,13,15H,4-8H2,1-3H3
InChIKeyMAVGZIOIZVLCGH-UHFFFAOYSA-N
XLogP3.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5a,6,7,8,9a-Hexahydro-5H-9-oxa-3-thia-6-aza-cyclopenta[a]naphthalene
CID 44333746
1-(5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-7-yl)-N-methylmethanamine
CID 178313545
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)-2-(2,2-difluoroethyl)-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139228
(2'S,4R)-2-(2,2-difluoroethyl)-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139557
(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 N-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine?
The IUPAC name of N-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine (CID 83985514) is N-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine.
What is the SMILES notation for N-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine?
The canonical SMILES for N-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine is CCNC(C)Cc1cc2c(s1)CCCC2OC.
What is the InChIKey of N-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine?
The InChIKey is MAVGZIOIZVLCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-4-15-10(2)8-11-9-12-13(16-3)6-5-7-14(12)17-11/h9-10,13,15H,4-8H2,1-3H3.
What are the key properties of N-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine?
N-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine is sourced from PubChem (CID 83985514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).