2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde

C46H50N2O3 — CID 157275125

About 2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde

2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde (PubChem CID 157275125) has the molecular formula C46H50N2O3 and a molecular weight of 678.92 g/mol. Its IUPAC name is 2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde.

Molecular Properties

• Compound Name: 2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde
• PubChem CID: 157275125
• Molecular Formula: C46H50N2O3
• Molecular Weight: 678.92 g/mol
• Exact Mass: 678.38
• IUPAC Name: 2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde
• SMILES: CNCC(O)c1ccccc1.Cc1ccccc1-c1ccc(C=O)cc1.Cc1ccccc1-c1ccc(CN(C)CC(O)c2ccccc2)cc1
• InChI: InChI=1S/C23H25NO.C14H12O.C9H13NO/c1-18-8-6-7-11-22(18)20-14-12-19(13-15-20)16-24(2)17-23(25)21-9-4-3-5-10-21;1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13;1-10-7-9(11)8-5-3-2-4-6-8/h3-15,23,25H,16-17H2,1-2H3;2-10H,1H3;2-6,9-11H,7H2,1H3
• InChIKey: AYZWAEMUMJZHPB-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.92
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde?

The IUPAC name of 2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde (CID 157275125) is 2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde.

What is the SMILES notation for 2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde?

The canonical SMILES for 2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde is CNCC(O)c1ccccc1.Cc1ccccc1-c1ccc(C=O)cc1.Cc1ccccc1-c1ccc(CN(C)CC(O)c2ccccc2)cc1.

What is the InChIKey of 2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde?

The InChIKey is AYZWAEMUMJZHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO.C14H12O.C9H13NO/c1-18-8-6-7-11-22(18)20-14-12-19(13-15-20)16-24(2)17-23(25)21-9-4-3-5-10-21;1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13;1-10-7-9(11)8-5-3-2-4-6-8/h3-15,23,25H,16-17H2,1-2H3;2-10H,1H3;2-6,9-11H,7H2,1H3.

What are the key properties of 2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde?

2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde has a molecular weight of 678.92 g/mol, XLogP of 9.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-1-phenylethanol;2-[methyl-[[4-(2-methylphenyl)phenyl]methyl]amino]-1-phenylethanol;4-(2-methylphenyl)benzaldehyde is sourced from PubChem (CID 157275125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).