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

C18H26ClNS — CID 79999928

IUPAC1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine
SMILESCNC(c1ccc(Cl)s1)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H26ClNS/c1-16-6-12-7-17(2,9-16)11-18(8-12,10-16)15(20-3)13-4-5-14(19)21-13/h4-5,12,15,20H,6-11H2,1-3H3
InChIKeyQRWCRRFUBJIFGD-UHFFFAOYSA-N
MW323.93 g/mol
LogP5.66
Rot. Bonds3

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

1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine (PubChem CID 79999928) has the molecular formula C18H26ClNS and a molecular weight of 323.93 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine
PubChem CID79999928
Molecular FormulaC18H26ClNS
Molecular Weight323.93 g/mol
Exact Mass323.15
IUPAC Name1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine
SMILESCNC(c1ccc(Cl)s1)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H26ClNS/c1-16-6-12-7-17(2,9-16)11-18(8-12,10-16)15(20-3)13-4-5-14(19)21-13/h4-5,12,15,20H,6-11H2,1-3H3
InChIKeyQRWCRRFUBJIFGD-UHFFFAOYSA-N
XLogP5.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.93
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine
CID 80528929
2-chloro-5-[1-chloro-2-(3,5-dimethyl-1-adamantyl)ethyl]thiophene
CID 79988861
1-(3,5-dimethyl-1-adamantyl)-N-methyl-1-(5-methylfuran-2-yl)methanamine
CID 79999938
2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene
CID 79999102
[1-[(5-chlorothiophen-2-yl)-(methylamino)methyl]cyclopropyl]methanol
CID 116958259
1-(5-chlorothiophen-2-yl)-N-methyl-1-[1-(methylaminomethyl)cyclopropyl]methanamine
CID 116958541
3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene
CID 102837057
3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene
CID 102836571
1-(5-chlorothiophen-2-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66475536
[3-[(5-chlorothiophen-2-yl)-(methylamino)methyl]oxetan-3-yl]methanol
CID 116959472
1-(5-chlorothiophen-2-yl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107177267
1-(1-adamantyl)-2-(5-chlorothiophen-2-yl)-N-methylethanamine
CID 63416769

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine (CID 79999928) is 1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine is CNC(c1ccc(Cl)s1)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine?
The InChIKey is QRWCRRFUBJIFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNS/c1-16-6-12-7-17(2,9-16)11-18(8-12,10-16)15(20-3)13-4-5-14(19)21-13/h4-5,12,15,20H,6-11H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine?
1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine has a molecular weight of 323.93 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine is sourced from PubChem (CID 79999928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).