(2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride

C26H38ClNO3 — CID 70181681

About (2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride

(2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride (PubChem CID 70181681) has the molecular formula C26H38ClNO3 and a molecular weight of 448.05 g/mol. Its IUPAC name is (2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: (2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride
• PubChem CID: 70181681
• Molecular Formula: C26H38ClNO3
• Molecular Weight: 448.05 g/mol
• Exact Mass: 447.25
• IUPAC Name: (2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride
• SMILES: CCCCCCOc1ccc2c(c1)CC(C(N)[C@H](O)COc1ccccc1)CCC2.Cl
• InChI: InChI=1S/C26H37NO3.ClH/c1-2-3-4-8-16-29-24-15-14-20-10-9-11-21(17-22(20)18-24)26(27)25(28)19-30-23-12-6-5-7-13-23;/h5-7,12-15,18,21,25-26,28H,2-4,8-11,16-17,19,27H2,1H3;1H/t21?,25-,26?;/m1./s1
• InChIKey: CUCQAGHBKMLVIR-MPCOCLLJSA-N
• XLogP: 5.33
• TPSA: 64.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.05
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
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 (2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride?

The IUPAC name of (2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride (CID 70181681) is (2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride.

What is the SMILES notation for (2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride?

The canonical SMILES for (2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride is CCCCCCOc1ccc2c(c1)CC(C(N)[C@H](O)COc1ccccc1)CCC2.Cl.

What is the InChIKey of (2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride?

The InChIKey is CUCQAGHBKMLVIR-MPCOCLLJSA-N. The full InChI is InChI=1S/C26H37NO3.ClH/c1-2-3-4-8-16-29-24-15-14-20-10-9-11-21(17-22(20)18-24)26(27)25(28)19-30-23-12-6-5-7-13-23;/h5-7,12-15,18,21,25-26,28H,2-4,8-11,16-17,19,27H2,1H3;1H/t21?,25-,26?;/m1./s1.

What are the key properties of (2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride?

(2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride has a molecular weight of 448.05 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-amino-1-(3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol;hydrochloride is sourced from PubChem (CID 70181681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).