(Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol

C25H35Cl2N3O4 — CID 145119766

About (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol

(Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol (PubChem CID 145119766) has the molecular formula C25H35Cl2N3O4 and a molecular weight of 512.48 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol
• PubChem CID: 145119766
• Molecular Formula: C25H35Cl2N3O4
• Molecular Weight: 512.48 g/mol
• Exact Mass: 511.20
• IUPAC Name: (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol
• SMILES: C/C(=C(/N)CO)N(N)CCCOc1ccc(C(C)(C)c2ccc(OCC(O)CCl)c(Cl)c2)cc1
• InChI: InChI=1S/C25H35Cl2N3O4/c1-17(23(28)15-31)30(29)11-4-12-33-21-8-5-18(6-9-21)25(2,3)19-7-10-24(22(27)13-19)34-16-20(32)14-26/h5-10,13,20,31-32H,4,11-12,14-16,28-29H2,1-3H3/b23-17-
• InChIKey: NIMUXAOXYXJWAJ-QJOMJCCJSA-N
• XLogP: 3.77
• TPSA: 114.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	3.77
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 (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol?

The IUPAC name of (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol (CID 145119766) is (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol.

What is the SMILES notation for (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol?

The canonical SMILES for (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol is C/C(=C(/N)CO)N(N)CCCOc1ccc(C(C)(C)c2ccc(OCC(O)CCl)c(Cl)c2)cc1.

What is the InChIKey of (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol?

The InChIKey is NIMUXAOXYXJWAJ-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H35Cl2N3O4/c1-17(23(28)15-31)30(29)11-4-12-33-21-8-5-18(6-9-21)25(2,3)19-7-10-24(22(27)13-19)34-16-20(32)14-26/h5-10,13,20,31-32H,4,11-12,14-16,28-29H2,1-3H3/b23-17-.

What are the key properties of (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol?

(Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol has a molecular weight of 512.48 g/mol, XLogP of 3.77, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[amino-[3-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol is sourced from PubChem (CID 145119766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).