(2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol

C27H38BrN3O5 — CID 166879149

About (2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol

(2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol (PubChem CID 166879149) has the molecular formula C27H38BrN3O5 and a molecular weight of 564.52 g/mol. Its IUPAC name is (2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol
• PubChem CID: 166879149
• Molecular Formula: C27H38BrN3O5
• Molecular Weight: 564.52 g/mol
• Exact Mass: 563.20
• IUPAC Name: (2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol
• SMILES: CNN(C[C@@H](O)COc1ccc(C(C)(C)c2ccc(OCCCO)c(Br)c2)cc1)C(CN=O)=C(C)C
• InChI: InChI=1S/C27H38BrN3O5/c1-19(2)25(16-30-34)31(29-5)17-22(33)18-36-23-10-7-20(8-11-23)27(3,4)21-9-12-26(24(28)15-21)35-14-6-13-32/h7-12,15,22,29,32-33H,6,13-14,16-18H2,1-5H3/t22-/m1/s1
• InChIKey: VYBITNHZJNTJQY-JOCHJYFZSA-N
• XLogP: 4.77
• TPSA: 103.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol?

The IUPAC name of (2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol (CID 166879149) is (2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol.

What is the SMILES notation for (2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol?

The canonical SMILES for (2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol is CNN(C[C@@H](O)COc1ccc(C(C)(C)c2ccc(OCCCO)c(Br)c2)cc1)C(CN=O)=C(C)C.

What is the InChIKey of (2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol?

The InChIKey is VYBITNHZJNTJQY-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H38BrN3O5/c1-19(2)25(16-30-34)31(29-5)17-22(33)18-36-23-10-7-20(8-11-23)27(3,4)21-9-12-26(24(28)15-21)35-14-6-13-32/h7-12,15,22,29,32-33H,6,13-14,16-18H2,1-5H3/t22-/m1/s1.

What are the key properties of (2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol?

(2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol has a molecular weight of 564.52 g/mol, XLogP of 4.77, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-[3-bromo-4-(3-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[methylamino-(3-methyl-1-nitrosobut-2-en-2-yl)amino]propan-2-ol is sourced from PubChem (CID 166879149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).