2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine

C18H26BrNO — CID 115861663

IUPAC2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine
SMILESCCNC(CC12CC3CC(CC(C3)C1)C2)c1occc1Br
InChIInChI=1S/C18H26BrNO/c1-2-20-16(17-15(19)3-4-21-17)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h3-4,12-14,16,20H,2,5-11H2,1H3
InChIKeyWPOIMLDRLIGMFL-UHFFFAOYSA-N
MW352.32 g/mol
LogP5.30
Rot. Bonds5

About 2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine

2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine (PubChem CID 115861663) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine
PubChem CID115861663
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine
SMILESCCNC(CC12CC3CC(CC(C3)C1)C2)c1occc1Br
InChIInChI=1S/C18H26BrNO/c1-2-20-16(17-15(19)3-4-21-17)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h3-4,12-14,16,20H,2,5-11H2,1H3
InChIKeyWPOIMLDRLIGMFL-UHFFFAOYSA-N
XLogP5.30
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 55.30
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-(3-bromofuran-2-yl)-N-ethylethanamine?
The IUPAC name of 2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine (CID 115861663) is 2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine?
The canonical SMILES for 2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine is CCNC(CC12CC3CC(CC(C3)C1)C2)c1occc1Br.
What is the InChIKey of 2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine?
The InChIKey is WPOIMLDRLIGMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-2-20-16(17-15(19)3-4-21-17)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h3-4,12-14,16,20H,2,5-11H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine?
2-(1-adamantyl)-1-(3-bromofuran-2-yl)-N-ethylethanamine has a molecular weight of 352.32 g/mol, XLogP of 5.30, 5 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-bromofuran-2-yl)-N-ethylethanamine is sourced from PubChem (CID 115861663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).