1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine

C17H23NS — CID 81148235

IUPAC1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine
SMILESCNCC1CCC(C)CC1c1cccc2ccsc12
InChIInChI=1S/C17H23NS/c1-12-6-7-14(11-18-2)16(10-12)15-5-3-4-13-8-9-19-17(13)15/h3-5,8-9,12,14,16,18H,6-7,10-11H2,1-2H3
InChIKeyPSQGGKXHTWHWRQ-UHFFFAOYSA-N
MW273.44 g/mol
LogP4.64
Rot. Bonds3

About 1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine

1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine (PubChem CID 81148235) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine
PubChem CID81148235
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine
SMILESCNCC1CCC(C)CC1c1cccc2ccsc12
InChIInChI=1S/C17H23NS/c1-12-6-7-14(11-18-2)16(10-12)15-5-3-4-13-8-9-19-17(13)15/h3-5,8-9,12,14,16,18H,6-7,10-11H2,1-2H3
InChIKeyPSQGGKXHTWHWRQ-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine (CID 81148235) is 1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine is CNCC1CCC(C)CC1c1cccc2ccsc12.
What is the InChIKey of 1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine?
The InChIKey is PSQGGKXHTWHWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS/c1-12-6-7-14(11-18-2)16(10-12)15-5-3-4-13-8-9-19-17(13)15/h3-5,8-9,12,14,16,18H,6-7,10-11H2,1-2H3.
What are the key properties of 1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine?
1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine has a molecular weight of 273.44 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-7-yl)-4-methylcyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 81148235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).