N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine

C26H31BrClN — CID 24999952

IUPACN-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine
SMILESCC(NCCc1ccc(Br)cc1)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2
InChIInChI=1S/C26H31BrClN/c1-18(29-11-10-19-2-6-23(27)7-3-19)25-13-20-12-21(14-25)16-26(15-20,17-25)22-4-8-24(28)9-5-22/h2-9,18,20-21,29H,10-17H2,1H3
InChIKeyWCLUPAWPQMETEW-UHFFFAOYSA-N
MW472.90 g/mol
LogP7.16
Rot. Bonds6

About N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine

N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine (PubChem CID 24999952) has the molecular formula C26H31BrClN and a molecular weight of 472.90 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine
PubChem CID24999952
Molecular FormulaC26H31BrClN
Molecular Weight472.90 g/mol
Exact Mass471.13
IUPAC NameN-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine
SMILESCC(NCCc1ccc(Br)cc1)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2
InChIInChI=1S/C26H31BrClN/c1-18(29-11-10-19-2-6-23(27)7-3-19)25-13-20-12-21(14-25)16-26(15-20,17-25)22-4-8-24(28)9-5-22/h2-9,18,20-21,29H,10-17H2,1H3
InChIKeyWCLUPAWPQMETEW-UHFFFAOYSA-N
XLogP7.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.90
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine (CID 24999952) is N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine is CC(NCCc1ccc(Br)cc1)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine?
The InChIKey is WCLUPAWPQMETEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrClN/c1-18(29-11-10-19-2-6-23(27)7-3-19)25-13-20-12-21(14-25)16-26(15-20,17-25)22-4-8-24(28)9-5-22/h2-9,18,20-21,29H,10-17H2,1H3.
What are the key properties of N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine?
N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine has a molecular weight of 472.90 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine is sourced from PubChem (CID 24999952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).