(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine

C25H35NO3 — CID 7076924

About (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine

(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine (PubChem CID 7076924) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

• Compound Name: (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
• PubChem CID: 7076924
• Molecular Formula: C25H35NO3
• Molecular Weight: 397.56 g/mol
• Exact Mass: 397.26
• IUPAC Name: (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
• SMILES: COc1ccc(CNCC[C@@H](c2ccc(OC)cc2)[C@H]2CCOC(C)(C)C2)cc1
• InChI: InChI=1S/C25H35NO3/c1-25(2)17-21(14-16-29-25)24(20-7-11-23(28-4)12-8-20)13-15-26-18-19-5-9-22(27-3)10-6-19/h5-12,21,24,26H,13-18H2,1-4H3/t21-,24-/m0/s1
• InChIKey: UVKDIUMGVALWFS-URXFXBBRSA-N
• XLogP: 5.17
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine?

The IUPAC name of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine (CID 7076924) is (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine.

What is the SMILES notation for (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine?

The canonical SMILES for (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine is COc1ccc(CNCC[C@@H](c2ccc(OC)cc2)[C@H]2CCOC(C)(C)C2)cc1.

What is the InChIKey of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine?

The InChIKey is UVKDIUMGVALWFS-URXFXBBRSA-N. The full InChI is InChI=1S/C25H35NO3/c1-25(2)17-21(14-16-29-25)24(20-7-11-23(28-4)12-8-20)13-15-26-18-19-5-9-22(27-3)10-6-19/h5-12,21,24,26H,13-18H2,1-4H3/t21-,24-/m0/s1.

What are the key properties of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine?

(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 397.56 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 7076924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).