3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol

C21H24BrNO2 — CID 17216765

IUPAC3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(NCc1ccc(-c4ccc(Br)cc4)o1)(C3)C2
InChIInChI=1S/C21H24BrNO2/c22-17-3-1-16(2-4-17)19-6-5-18(25-19)12-23-20-8-14-7-15(9-20)11-21(24,10-14)13-20/h1-6,14-15,23-24H,7-13H2
InChIKeyYROYQCNXJJTHDG-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.88
Rot. Bonds4

About 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol

3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol (PubChem CID 17216765) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol
PubChem CID17216765
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC Name3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(NCc1ccc(-c4ccc(Br)cc4)o1)(C3)C2
InChIInChI=1S/C21H24BrNO2/c22-17-3-1-16(2-4-17)19-6-5-18(25-19)12-23-20-8-14-7-15(9-20)11-21(24,10-14)13-20/h1-6,14-15,23-24H,7-13H2
InChIKeyYROYQCNXJJTHDG-UHFFFAOYSA-N
XLogP4.88
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol?
The IUPAC name of 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol (CID 17216765) is 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol.
What is the SMILES notation for 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol?
The canonical SMILES for 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol is OC12CC3CC(C1)CC(NCc1ccc(-c4ccc(Br)cc4)o1)(C3)C2.
What is the InChIKey of 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol?
The InChIKey is YROYQCNXJJTHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO2/c22-17-3-1-16(2-4-17)19-6-5-18(25-19)12-23-20-8-14-7-15(9-20)11-21(24,10-14)13-20/h1-6,14-15,23-24H,7-13H2.
What are the key properties of 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol?
3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol has a molecular weight of 402.33 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol is sourced from PubChem (CID 17216765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).