2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine

C16H22ClNS — CID 80529894

IUPAC2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine
SMILESNC(CC12CC3CC(CC(C3)C1)C2)c1sccc1Cl
InChIInChI=1S/C16H22ClNS/c17-13-1-2-19-15(13)14(18)9-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-12,14H,3-9,18H2
InChIKeyQSNYCWOPZIRUKM-UHFFFAOYSA-N
MW295.88 g/mol
LogP5.01
Rot. Bonds3

About 2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine

2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine (PubChem CID 80529894) has the molecular formula C16H22ClNS and a molecular weight of 295.88 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine
PubChem CID80529894
Molecular FormulaC16H22ClNS
Molecular Weight295.88 g/mol
Exact Mass295.12
IUPAC Name2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine
SMILESNC(CC12CC3CC(CC(C3)C1)C2)c1sccc1Cl
InChIInChI=1S/C16H22ClNS/c17-13-1-2-19-15(13)14(18)9-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-12,14H,3-9,18H2
InChIKeyQSNYCWOPZIRUKM-UHFFFAOYSA-N
XLogP5.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.88
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene
CID 80531682
1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine
CID 80528902
(1R)-1-(3-chlorothiophen-2-yl)-2-fluoroethanamine
CID 130714620
1-(3-chlorothiophen-2-yl)-3-methylsulfanylpropan-1-amine
CID 107361723
[2-(1-adamantyl)-1-(3-bromothiophen-2-yl)ethyl]hydrazine
CID 105327972
(1R)-1-(3-chlorothiophen-2-yl)-2-methoxyethanamine
CID 130987016
(3-chlorothiophen-2-yl)-(2-methylcyclopropyl)methanamine
CID 80529926
(1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride
CID 171222754
1-(3-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine
CID 80530078
2-(1-adamantyl)-1-(2,5-dimethylphenyl)ethanamine
CID 79988911
1-(3-chlorothiophen-2-yl)-2-(4-iodophenyl)ethanamine
CID 115864309
1-(3-chlorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 107361905

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine?
The IUPAC name of 2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine (CID 80529894) is 2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine is NC(CC12CC3CC(CC(C3)C1)C2)c1sccc1Cl.
What is the InChIKey of 2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine?
The InChIKey is QSNYCWOPZIRUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNS/c17-13-1-2-19-15(13)14(18)9-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-12,14H,3-9,18H2.
What are the key properties of 2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine?
2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine has a molecular weight of 295.88 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 80529894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).