1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine

C26H31BrClN — CID 24999953

IUPAC1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine
SMILESCC(NC(C)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2)c1ccc(Br)cc1
InChIInChI=1S/C26H31BrClN/c1-17(21-3-7-23(27)8-4-21)29-18(2)25-12-19-11-20(13-25)15-26(14-19,16-25)22-5-9-24(28)10-6-22/h3-10,17-20,29H,11-16H2,1-2H3
InChIKeyYTJSYIDTZUEQNC-UHFFFAOYSA-N
MW472.90 g/mol
LogP7.68
Rot. Bonds5

About 1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine

1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine (PubChem CID 24999953) has the molecular formula C26H31BrClN and a molecular weight of 472.90 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine
PubChem CID24999953
Molecular FormulaC26H31BrClN
Molecular Weight472.90 g/mol
Exact Mass471.13
IUPAC Name1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine
SMILESCC(NC(C)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2)c1ccc(Br)cc1
InChIInChI=1S/C26H31BrClN/c1-17(21-3-7-23(27)8-4-21)29-18(2)25-12-19-11-20(13-25)15-26(14-19,16-25)22-5-9-24(28)10-6-22/h3-10,17-20,29H,11-16H2,1-2H3
InChIKeyYTJSYIDTZUEQNC-UHFFFAOYSA-N
XLogP7.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.90
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine?
The IUPAC name of 1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine (CID 24999953) is 1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine?
The canonical SMILES for 1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine is CC(NC(C)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine?
The InChIKey is YTJSYIDTZUEQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrClN/c1-17(21-3-7-23(27)8-4-21)29-18(2)25-12-19-11-20(13-25)15-26(14-19,16-25)22-5-9-24(28)10-6-22/h3-10,17-20,29H,11-16H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine?
1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine has a molecular weight of 472.90 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[1-[3-(4-chlorophenyl)-1-adamantyl]ethyl]ethanamine is sourced from PubChem (CID 24999953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).