trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine

C24H34ClN — CID 98121570

About trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine

trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine (PubChem CID 98121570) has the molecular formula C24H34ClN and a molecular weight of 372.00 g/mol. Its IUPAC name is trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine.

Molecular Properties

• Compound Name: trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine
• PubChem CID: 98121570
• Molecular Formula: C24H34ClN
• Molecular Weight: 372.00 g/mol
• Exact Mass: 371.24
• IUPAC Name: trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine
• SMILES: C[C@H]1CC[C@H](N[C@@H](C)C23C[C@@H]4C[C@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)C1
• InChI: InChI=1S/C24H34ClN/c1-16-3-8-22(9-16)26-17(2)23-11-18-10-19(12-23)14-24(13-18,15-23)20-4-6-21(25)7-5-20/h4-7,16-19,22,26H,3,8-15H2,1-2H3/t16-,17-,18-,19-,22-,23?,24?/m0/s1
• InChIKey: NIBCJWVKZSSXQR-CRMFEEDQSA-N
• XLogP: 6.34
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.00
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine?

The IUPAC name of trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine (CID 98121570) is trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine.

What is the SMILES notation for trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine?

The canonical SMILES for trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine is C[C@H]1CC[C@H](N[C@@H](C)C23C[C@@H]4C[C@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)C1.

What is the InChIKey of trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine?

The InChIKey is NIBCJWVKZSSXQR-CRMFEEDQSA-N. The full InChI is InChI=1S/C24H34ClN/c1-16-3-8-22(9-16)26-17(2)23-11-18-10-19(12-23)14-24(13-18,15-23)20-4-6-21(25)7-5-20/h4-7,16-19,22,26H,3,8-15H2,1-2H3/t16-,17-,18-,19-,22-,23?,24?/m0/s1.

What are the key properties of trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine?

trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine has a molecular weight of 372.00 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 trans-(1S,3S)-N-[(1S)-1-[(5R,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]-3-methylcyclopentan-1-amine is sourced from PubChem (CID 98121570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).