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

C25H30ClN — CID 24999955

IUPACN-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine
SMILESCC(NCc1ccccc1)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2
InChIInChI=1S/C25H30ClN/c1-18(27-16-19-5-3-2-4-6-19)24-12-20-11-21(13-24)15-25(14-20,17-24)22-7-9-23(26)10-8-22/h2-10,18,20-21,27H,11-17H2,1H3
InChIKeyQEFVLXVDZZYVME-UHFFFAOYSA-N
MW379.98 g/mol
LogP6.36
Rot. Bonds5

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

N-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine (PubChem CID 24999955) has the molecular formula C25H30ClN and a molecular weight of 379.98 g/mol. Its IUPAC name is N-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine
PubChem CID24999955
Molecular FormulaC25H30ClN
Molecular Weight379.98 g/mol
Exact Mass379.21
IUPAC NameN-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine
SMILESCC(NCc1ccccc1)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2
InChIInChI=1S/C25H30ClN/c1-18(27-16-19-5-3-2-4-6-19)24-12-20-11-21(13-24)15-25(14-20,17-24)22-7-9-23(26)10-8-22/h2-10,18,20-21,27H,11-17H2,1H3
InChIKeyQEFVLXVDZZYVME-UHFFFAOYSA-N
XLogP6.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.98
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine?
The IUPAC name of N-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine (CID 24999955) is N-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine.
What is the SMILES notation for N-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine?
The canonical SMILES for N-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine is CC(NCc1ccccc1)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2.
What is the InChIKey of N-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine?
The InChIKey is QEFVLXVDZZYVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN/c1-18(27-16-19-5-3-2-4-6-19)24-12-20-11-21(13-24)15-25(14-20,17-24)22-7-9-23(26)10-8-22/h2-10,18,20-21,27H,11-17H2,1H3.
What are the key properties of N-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine?
N-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine has a molecular weight of 379.98 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine is sourced from PubChem (CID 24999955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).