1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C24H33BrClN3O4 — CID 166879005

About 1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 166879005) has the molecular formula C24H33BrClN3O4 and a molecular weight of 542.90 g/mol. Its IUPAC name is 1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• PubChem CID: 166879005
• Molecular Formula: C24H33BrClN3O4
• Molecular Weight: 542.90 g/mol
• Exact Mass: 541.13
• IUPAC Name: 1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• SMILES: CC(C)(c1ccc(OCC(O)CN(N)/C=C(\N)CO)cc1)c1ccc(OCCCCl)c(Br)c1
• InChI: InChI=1S/C24H33BrClN3O4/c1-24(2,18-6-9-23(22(25)12-18)32-11-3-10-26)17-4-7-21(8-5-17)33-16-20(31)14-29(28)13-19(27)15-30/h4-9,12-13,20,30-31H,3,10-11,14-16,27-28H2,1-2H3/b19-13-
• InChIKey: ZSOMKBVIWMRQDW-UYRXBGFRSA-N
• XLogP: 3.49
• TPSA: 114.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.90
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 166879005) is 1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(C)(c1ccc(OCC(O)CN(N)/C=C(\N)CO)cc1)c1ccc(OCCCCl)c(Br)c1.

What is the InChIKey of 1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The InChIKey is ZSOMKBVIWMRQDW-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H33BrClN3O4/c1-24(2,18-6-9-23(22(25)12-18)32-11-3-10-26)17-4-7-21(8-5-17)33-16-20(31)14-29(28)13-19(27)15-30/h4-9,12-13,20,30-31H,3,10-11,14-16,27-28H2,1-2H3/b19-13-.

What are the key properties of 1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 542.90 g/mol, XLogP of 3.49, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 166879005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).