1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine

C18H26ClNS — CID 80528902

IUPAC1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine
SMILESCC12CC3CC(C)(C1)CC(CC(N)c1sccc1Cl)(C3)C2
InChIInChI=1S/C18H26ClNS/c1-16-5-12-6-17(2,9-16)11-18(7-12,10-16)8-14(20)15-13(19)3-4-21-15/h3-4,12,14H,5-11,20H2,1-2H3
InChIKeyGMHUPLKFLOIADC-UHFFFAOYSA-N
MW323.93 g/mol
LogP5.79
Rot. Bonds3

About 1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine

1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine (PubChem CID 80528902) has the molecular formula C18H26ClNS and a molecular weight of 323.93 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine
PubChem CID80528902
Molecular FormulaC18H26ClNS
Molecular Weight323.93 g/mol
Exact Mass323.15
IUPAC Name1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine
SMILESCC12CC3CC(C)(C1)CC(CC(N)c1sccc1Cl)(C3)C2
InChIInChI=1S/C18H26ClNS/c1-16-5-12-6-17(2,9-16)11-18(7-12,10-16)8-14(20)15-13(19)3-4-21-15/h3-4,12,14H,5-11,20H2,1-2H3
InChIKeyGMHUPLKFLOIADC-UHFFFAOYSA-N
XLogP5.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.93
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine (CID 80528902) is 1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine is CC12CC3CC(C)(C1)CC(CC(N)c1sccc1Cl)(C3)C2.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine?
The InChIKey is GMHUPLKFLOIADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNS/c1-16-5-12-6-17(2,9-16)11-18(7-12,10-16)8-14(20)15-13(19)3-4-21-15/h3-4,12,14H,5-11,20H2,1-2H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine?
1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine has a molecular weight of 323.93 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine is sourced from PubChem (CID 80528902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).