2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine

C17H23BrClNS — CID 80530866

IUPAC2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine
SMILESCNC(CC12CC3CC(CC(C3)C1)C2)c1cc(Cl)c(Br)s1
InChIInChI=1S/C17H23BrClNS/c1-20-14(15-5-13(19)16(18)21-15)9-17-6-10-2-11(7-17)4-12(3-10)8-17/h5,10-12,14,20H,2-4,6-9H2,1H3
InChIKeyFNSNDELYXPXOEP-UHFFFAOYSA-N
MW388.80 g/mol
LogP6.03
Rot. Bonds4

About 2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine

2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine (PubChem CID 80530866) has the molecular formula C17H23BrClNS and a molecular weight of 388.80 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine
PubChem CID80530866
Molecular FormulaC17H23BrClNS
Molecular Weight388.80 g/mol
Exact Mass387.04
IUPAC Name2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine
SMILESCNC(CC12CC3CC(CC(C3)C1)C2)c1cc(Cl)c(Br)s1
InChIInChI=1S/C17H23BrClNS/c1-20-14(15-5-13(19)16(18)21-15)9-17-6-10-2-11(7-17)4-12(3-10)8-17/h5,10-12,14,20H,2-4,6-9H2,1H3
InChIKeyFNSNDELYXPXOEP-UHFFFAOYSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.80
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine (CID 80530866) is 2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine is CNC(CC12CC3CC(CC(C3)C1)C2)c1cc(Cl)c(Br)s1.
What is the InChIKey of 2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine?
The InChIKey is FNSNDELYXPXOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrClNS/c1-20-14(15-5-13(19)16(18)21-15)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-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine?
2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine has a molecular weight of 388.80 g/mol, XLogP of 6.03, 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-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 80530866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).