[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol

C25H35NO2 — CID 130303258

About [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol

[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol (PubChem CID 130303258) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol.

Molecular Properties

• Compound Name: [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol
• PubChem CID: 130303258
• Molecular Formula: C25H35NO2
• Molecular Weight: 381.56 g/mol
• Exact Mass: 381.27
• IUPAC Name: [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol
• SMILES: C=CCOc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
• InChI: InChI=1S/C25H35NO2/c1-6-16-28-25-13-12-21(18-27)17-24(25)23(22-10-8-7-9-11-22)14-15-26(19(2)3)20(4)5/h6-13,17,19-20,23,27H,1,14-16,18H2,2-5H3/t23-/m1/s1
• InChIKey: ZDKDYGIBCFJMEV-HSZRJFAPSA-N
• XLogP: 5.38
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol?

The IUPAC name of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol (CID 130303258) is [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol.

What is the SMILES notation for [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol?

The canonical SMILES for [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol is C=CCOc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.

What is the InChIKey of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol?

The InChIKey is ZDKDYGIBCFJMEV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H35NO2/c1-6-16-28-25-13-12-21(18-27)17-24(25)23(22-10-8-7-9-11-22)14-15-26(19(2)3)20(4)5/h6-13,17,19-20,23,27H,1,14-16,18H2,2-5H3/t23-/m1/s1.

What are the key properties of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol?

[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol has a molecular weight of 381.56 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol is sourced from PubChem (CID 130303258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).