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

C26H38N2O — CID 2172874

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

4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline (PubChem CID 2172874) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline
• PubChem CID: 2172874
• Molecular Formula: C26H38N2O
• Molecular Weight: 394.60 g/mol
• Exact Mass: 394.30
• IUPAC Name: 4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline
• SMILES: Cc1ccc([C@@H](CCNCc2ccc(N(C)C)cc2)[C@@H]2CCOC(C)(C)C2)cc1
• InChI: InChI=1S/C26H38N2O/c1-20-6-10-22(11-7-20)25(23-15-17-29-26(2,3)18-23)14-16-27-19-21-8-12-24(13-9-21)28(4)5/h6-13,23,25,27H,14-19H2,1-5H3/t23-,25-/m1/s1
• InChIKey: ILKGFZGCTFIHGF-ILBGXUMGSA-N
• XLogP: 5.53
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.60
LogP ≤ 5	5.53
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-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline?

The IUPAC name of 4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline (CID 2172874) is 4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline.

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

The canonical SMILES for 4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline is Cc1ccc([C@@H](CCNCc2ccc(N(C)C)cc2)[C@@H]2CCOC(C)(C)C2)cc1.

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

The InChIKey is ILKGFZGCTFIHGF-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H38N2O/c1-20-6-10-22(11-7-20)25(23-15-17-29-26(2,3)18-23)14-16-27-19-21-8-12-24(13-9-21)28(4)5/h6-13,23,25,27H,14-19H2,1-5H3/t23-,25-/m1/s1.

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

4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 394.60 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 2172874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).