2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine

C17H23Cl2NS — CID 79988914

IUPAC2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine
SMILESCNC(CC12CC3CC(CC(C3)C1)C2)c1cc(Cl)sc1Cl
InChIInChI=1S/C17H23Cl2NS/c1-20-14(13-5-15(18)21-16(13)19)9-17-6-10-2-11(7-17)4-12(3-10)8-17/h5,10-12,14,20H,2-4,6-9H2,1H3
InChIKeyLFPJIZVCROWZPD-UHFFFAOYSA-N
MW344.35 g/mol
LogP5.92
Rot. Bonds4

About 2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine

2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine (PubChem CID 79988914) has the molecular formula C17H23Cl2NS and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine
PubChem CID79988914
Molecular FormulaC17H23Cl2NS
Molecular Weight344.35 g/mol
Exact Mass343.09
IUPAC Name2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine
SMILESCNC(CC12CC3CC(CC(C3)C1)C2)c1cc(Cl)sc1Cl
InChIInChI=1S/C17H23Cl2NS/c1-20-14(13-5-15(18)21-16(13)19)9-17-6-10-2-11(7-17)4-12(3-10)8-17/h5,10-12,14,20H,2-4,6-9H2,1H3
InChIKeyLFPJIZVCROWZPD-UHFFFAOYSA-N
XLogP5.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.35
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine
CID 80530866
3-cyclopropyl-1-(2,5-dichlorothiophen-3-yl)-N-methylpropan-1-amine
CID 107968452
2-(1-adamantyl)-N-methyl-1-(5-methylthiophen-2-yl)ethanamine
CID 79988409
1-(2,5-dichlorothiophen-3-yl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 107968191
2-(1-adamantyl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 79988415
2-(1-adamantyl)-1-(5-chlorothiophen-2-yl)-N-ethylethanamine
CID 79988041
1-(2,5-dichlorothiophen-3-yl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 62800274
1-(2,5-dichlorothiophen-3-yl)-N-methyl-2-(2-methylphenyl)ethanamine
CID 43486785
2-(1-adamantyl)-1-(cyclohepten-1-yl)-N-methylethanamine
CID 79988682
2-(5-bromothiophen-2-yl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine
CID 114022091
1-(2,5-dichlorothiophen-3-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 114022140
1-(2,5-dichlorothiophen-3-yl)-N-methyl-2-(5-methyl-2-pyridinyl)ethanamine
CID 107963061

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine?
The IUPAC name of 2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine (CID 79988914) is 2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine is CNC(CC12CC3CC(CC(C3)C1)C2)c1cc(Cl)sc1Cl.
What is the InChIKey of 2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine?
The InChIKey is LFPJIZVCROWZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NS/c1-20-14(13-5-15(18)21-16(13)19)9-17-6-10-2-11(7-17)4-12(3-10)8-17/h5,10-12,14,20H,2-4,6-9H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine?
2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine has a molecular weight of 344.35 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine is sourced from PubChem (CID 79988914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).