N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline

C18H23Cl2N — CID 65468370

IUPACN-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline
SMILESCC(Nc1c(Cl)cccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23Cl2N/c1-11(21-17-15(19)3-2-4-16(17)20)18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,11-14,21H,5-10H2,1H3
InChIKeyVZDCFPFQYDLQBX-UHFFFAOYSA-N
MW324.30 g/mol
LogP6.01
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline

N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline (PubChem CID 65468370) has the molecular formula C18H23Cl2N and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline
PubChem CID65468370
Molecular FormulaC18H23Cl2N
Molecular Weight324.30 g/mol
Exact Mass323.12
IUPAC NameN-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline
SMILESCC(Nc1c(Cl)cccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23Cl2N/c1-11(21-17-15(19)3-2-4-16(17)20)18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,11-14,21H,5-10H2,1H3
InChIKeyVZDCFPFQYDLQBX-UHFFFAOYSA-N
XLogP6.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.30
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline (CID 65468370) is N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline is CC(Nc1c(Cl)cccc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline?
The InChIKey is VZDCFPFQYDLQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N/c1-11(21-17-15(19)3-2-4-16(17)20)18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,11-14,21H,5-10H2,1H3.
What are the key properties of N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline?
N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline has a molecular weight of 324.30 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline is sourced from PubChem (CID 65468370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).