4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline

C25H36N2O — CID 7110204

About 4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline

4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline (PubChem CID 7110204) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
• PubChem CID: 7110204
• Molecular Formula: C25H36N2O
• Molecular Weight: 380.58 g/mol
• Exact Mass: 380.28
• IUPAC Name: 4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(CNCC[C@@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)cc1
• InChI: InChI=1S/C25H36N2O/c1-25(2)18-22(15-17-28-25)24(21-8-6-5-7-9-21)14-16-26-19-20-10-12-23(13-11-20)27(3)4/h5-13,22,24,26H,14-19H2,1-4H3/t22-,24-/m0/s1
• InChIKey: QAEVRHQHJWNQEI-UPVQGACJSA-N
• XLogP: 5.22
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline?

The IUPAC name of 4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline (CID 7110204) is 4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline is CN(C)c1ccc(CNCC[C@@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)cc1.

What is the InChIKey of 4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline?

The InChIKey is QAEVRHQHJWNQEI-UPVQGACJSA-N. The full InChI is InChI=1S/C25H36N2O/c1-25(2)18-22(15-17-28-25)24(21-8-6-5-7-9-21)14-16-26-19-20-10-12-23(13-11-20)27(3)4/h5-13,22,24,26H,14-19H2,1-4H3/t22-,24-/m0/s1.

What are the key properties of 4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline?

4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 380.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 7110204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).