[2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine

C18H25NS — CID 81147934

IUPAC[2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine
SMILESCC(C)C1CCC(CN)C(c2cccc3ccsc23)C1
InChIInChI=1S/C18H25NS/c1-12(2)14-6-7-15(11-19)17(10-14)16-5-3-4-13-8-9-20-18(13)16/h3-5,8-9,12,14-15,17H,6-7,10-11,19H2,1-2H3
InChIKeyVNEZHBZEMFDPQK-UHFFFAOYSA-N
MW287.47 g/mol
LogP5.02
Rot. Bonds3

About [2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine

[2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine (PubChem CID 81147934) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is [2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine
PubChem CID81147934
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Name[2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine
SMILESCC(C)C1CCC(CN)C(c2cccc3ccsc23)C1
InChIInChI=1S/C18H25NS/c1-12(2)14-6-7-15(11-19)17(10-14)16-5-3-4-13-8-9-20-18(13)16/h3-5,8-9,12,14-15,17H,6-7,10-11,19H2,1-2H3
InChIKeyVNEZHBZEMFDPQK-UHFFFAOYSA-N
XLogP5.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine?
The IUPAC name of [2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine (CID 81147934) is [2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine.
What is the SMILES notation for [2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine?
The canonical SMILES for [2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine is CC(C)C1CCC(CN)C(c2cccc3ccsc23)C1.
What is the InChIKey of [2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine?
The InChIKey is VNEZHBZEMFDPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS/c1-12(2)14-6-7-15(11-19)17(10-14)16-5-3-4-13-8-9-20-18(13)16/h3-5,8-9,12,14-15,17H,6-7,10-11,19H2,1-2H3.
What are the key properties of [2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine?
[2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine has a molecular weight of 287.47 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzothiophen-7-yl)-4-propan-2-ylcyclohexyl]methanamine is sourced from PubChem (CID 81147934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).