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

C21H23BrClNO2 — CID 17216821

IUPAC3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(NCc1ccc(-c4ccc(Br)cc4Cl)o1)(C3)C2
InChIInChI=1S/C21H23BrClNO2/c22-15-1-3-17(18(23)6-15)19-4-2-16(26-19)11-24-20-7-13-5-14(8-20)10-21(25,9-13)12-20/h1-4,6,13-14,24-25H,5,7-12H2
InChIKeyLGELNGOOPNFWLH-UHFFFAOYSA-N
MW436.78 g/mol
LogP5.54
Rot. Bonds4

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

3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol (PubChem CID 17216821) has the molecular formula C21H23BrClNO2 and a molecular weight of 436.78 g/mol. Its IUPAC name is 3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol.

Molecular Properties

Compound Name3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol
PubChem CID17216821
Molecular FormulaC21H23BrClNO2
Molecular Weight436.78 g/mol
Exact Mass435.06
IUPAC Name3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(NCc1ccc(-c4ccc(Br)cc4Cl)o1)(C3)C2
InChIInChI=1S/C21H23BrClNO2/c22-15-1-3-17(18(23)6-15)19-4-2-16(26-19)11-24-20-7-13-5-14(8-20)10-21(25,9-13)12-20/h1-4,6,13-14,24-25H,5,7-12H2
InChIKeyLGELNGOOPNFWLH-UHFFFAOYSA-N
XLogP5.54
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.78
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-(2,4-dibromophenyl)furan-2-yl]methylamino]adamantan-1-ol
CID 17216905
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine
CID 17056154
3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol
CID 17216765
3-[(5-phenylfuran-2-yl)methylamino]adamantan-1-ol
CID 17216751
3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol
CID 17216509
(5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol
CID 98296417
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]butan-1-amine;hydrochloride
CID 17056161
1-[2-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17056230
[5-(4-bromo-2-chlorophenyl)furan-2-yl]methanamine
CID 43347493
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056191
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]adamantan-1-amine
CID 4723694
(1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine
CID 8636426

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol?
The IUPAC name of 3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol (CID 17216821) is 3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol.
What is the SMILES notation for 3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol?
The canonical SMILES for 3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol is OC12CC3CC(C1)CC(NCc1ccc(-c4ccc(Br)cc4Cl)o1)(C3)C2.
What is the InChIKey of 3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol?
The InChIKey is LGELNGOOPNFWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClNO2/c22-15-1-3-17(18(23)6-15)19-4-2-16(26-19)11-24-20-7-13-5-14(8-20)10-21(25,9-13)12-20/h1-4,6,13-14,24-25H,5,7-12H2.
What are the key properties of 3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol?
3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol has a molecular weight of 436.78 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylamino]adamantan-1-ol is sourced from PubChem (CID 17216821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).