N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine

C23H27BrClNO — CID 17056154

IUPACN-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCC12CC3CC(C)(C1)CC(NCc1ccc(-c4ccc(Br)cc4Cl)o1)(C3)C2
InChIInChI=1S/C23H27BrClNO/c1-21-8-15-9-22(2,12-21)14-23(10-15,13-21)26-11-17-4-6-20(27-17)18-5-3-16(24)7-19(18)25/h3-7,15,26H,8-14H2,1-2H3
InChIKeyYMHHURJAJOPCDT-UHFFFAOYSA-N
MW448.83 g/mol
LogP7.20
Rot. Bonds4

About N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine

N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 17056154) has the molecular formula C23H27BrClNO and a molecular weight of 448.83 g/mol. Its IUPAC name is N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID17056154
Molecular FormulaC23H27BrClNO
Molecular Weight448.83 g/mol
Exact Mass447.10
IUPAC NameN-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCC12CC3CC(C)(C1)CC(NCc1ccc(-c4ccc(Br)cc4Cl)o1)(C3)C2
InChIInChI=1S/C23H27BrClNO/c1-21-8-15-9-22(2,12-21)14-23(10-15,13-21)26-11-17-4-6-20(27-17)18-5-3-16(24)7-19(18)25/h3-7,15,26H,8-14H2,1-2H3
InChIKeyYMHHURJAJOPCDT-UHFFFAOYSA-N
XLogP7.20
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine (CID 17056154) is N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine is CC12CC3CC(C)(C1)CC(NCc1ccc(-c4ccc(Br)cc4Cl)o1)(C3)C2.
What is the InChIKey of N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is YMHHURJAJOPCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClNO/c1-21-8-15-9-22(2,12-21)14-23(10-15,13-21)26-11-17-4-6-20(27-17)18-5-3-16(24)7-19(18)25/h3-7,15,26H,8-14H2,1-2H3.
What are the key properties of N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine?
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 448.83 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 17056154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).