(1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine

C25H34ClN — CID 124718186

About (1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine

(1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 124718186) has the molecular formula C25H34ClN and a molecular weight of 384.01 g/mol. Its IUPAC name is (1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

• Compound Name: (1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine
• PubChem CID: 124718186
• Molecular Formula: C25H34ClN
• Molecular Weight: 384.01 g/mol
• Exact Mass: 383.24
• IUPAC Name: (1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine
• SMILES: C[C@H](N[C@H]1C[C@H]2CC[C@H]1C2)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2
• InChI: InChI=1S/C25H34ClN/c1-16(27-23-10-17-2-3-20(23)9-17)24-11-18-8-19(12-24)14-25(13-18,15-24)21-4-6-22(26)7-5-21/h4-7,16-20,23,27H,2-3,8-15H2,1H3/t16-,17-,18+,19+,20-,23-,24?,25?/m0/s1
• InChIKey: BAGQROZBNZFPGW-AEYNODFNSA-N
• XLogP: 6.34
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.01
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine?

The IUPAC name of (1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine (CID 124718186) is (1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine.

What is the SMILES notation for (1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine?

The canonical SMILES for (1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine is C[C@H](N[C@H]1C[C@H]2CC[C@H]1C2)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2.

What is the InChIKey of (1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine?

The InChIKey is BAGQROZBNZFPGW-AEYNODFNSA-N. The full InChI is InChI=1S/C25H34ClN/c1-16(27-23-10-17-2-3-20(23)9-17)24-11-18-8-19(12-24)14-25(13-18,15-24)21-4-6-22(26)7-5-21/h4-7,16-20,23,27H,2-3,8-15H2,1H3/t16-,17-,18+,19+,20-,23-,24?,25?/m0/s1.

What are the key properties of (1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine?

(1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 384.01 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S)-N-[(1S)-1-[(5S,7S)-3-(4-chlorophenyl)-1-adamantyl]ethyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 124718186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).