[1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride

C22H27BrCl2N2O2 — CID 46197333

About [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride

[1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride (PubChem CID 46197333) has the molecular formula C22H27BrCl2N2O2 and a molecular weight of 502.28 g/mol. Its IUPAC name is [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride.

Molecular Properties

• Compound Name: [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride
• PubChem CID: 46197333
• Molecular Formula: C22H27BrCl2N2O2
• Molecular Weight: 502.28 g/mol
• Exact Mass: 500.06
• IUPAC Name: [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride
• SMILES: Cl.Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)cc3)CC1)[C@H](O)C2
• InChI: InChI=1S/C22H25BrN2O2.2ClH/c23-17-6-4-14(5-7-17)22(27)15-8-10-25(11-9-15)20-13-18-16(12-21(20)26)2-1-3-19(18)24;;/h1-7,15,20-21,26H,8-13,24H2;2*1H/t20-,21-;;/m1../s1
• InChIKey: AJKRTNHNIDCCGZ-OXIQQVKJSA-N
• XLogP: 4.30
• TPSA: 66.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.28
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride?

The IUPAC name of [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride (CID 46197333) is [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride.

What is the SMILES notation for [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride?

The canonical SMILES for [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride is Cl.Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)cc3)CC1)[C@H](O)C2.

What is the InChIKey of [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride?

The InChIKey is AJKRTNHNIDCCGZ-OXIQQVKJSA-N. The full InChI is InChI=1S/C22H25BrN2O2.2ClH/c23-17-6-4-14(5-7-17)22(27)15-8-10-25(11-9-15)20-13-18-16(12-21(20)26)2-1-3-19(18)24;;/h1-7,15,20-21,26H,8-13,24H2;2*1H/t20-,21-;;/m1../s1.

What are the key properties of [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride?

[1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride has a molecular weight of 502.28 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,3R)-8-amino-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]-(4-bromophenyl)methanone;dihydrochloride is sourced from PubChem (CID 46197333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).