1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine

C16H22ClNS — CID 106122919

IUPAC1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
SMILESClC1CCCC(CNCC2CSc3ccccc32)C1
InChIInChI=1S/C16H22ClNS/c17-14-5-3-4-12(8-14)9-18-10-13-11-19-16-7-2-1-6-15(13)16/h1-2,6-7,12-14,18H,3-5,8-11H2
InChIKeyRFHOURKMXTVDLK-UHFFFAOYSA-N
MW295.88 g/mol
LogP4.26
Rot. Bonds4

About 1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine

1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine (PubChem CID 106122919) has the molecular formula C16H22ClNS and a molecular weight of 295.88 g/mol. Its IUPAC name is 1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
PubChem CID106122919
Molecular FormulaC16H22ClNS
Molecular Weight295.88 g/mol
Exact Mass295.12
IUPAC Name1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
SMILESClC1CCCC(CNCC2CSc3ccccc32)C1
InChIInChI=1S/C16H22ClNS/c17-14-5-3-4-12(8-14)9-18-10-13-11-19-16-7-2-1-6-15(13)16/h1-2,6-7,12-14,18H,3-5,8-11H2
InChIKeyRFHOURKMXTVDLK-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine?
The IUPAC name of 1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine (CID 106122919) is 1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine?
The canonical SMILES for 1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine is ClC1CCCC(CNCC2CSc3ccccc32)C1.
What is the InChIKey of 1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine?
The InChIKey is RFHOURKMXTVDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNS/c17-14-5-3-4-12(8-14)9-18-10-13-11-19-16-7-2-1-6-15(13)16/h1-2,6-7,12-14,18H,3-5,8-11H2.
What are the key properties of 1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine?
1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine has a molecular weight of 295.88 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine is sourced from PubChem (CID 106122919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).