(Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol

C26H38ClN3O4 — CID 145119778

About (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol

(Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol (PubChem CID 145119778) has the molecular formula C26H38ClN3O4 and a molecular weight of 492.06 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
• PubChem CID: 145119778
• Molecular Formula: C26H38ClN3O4
• Molecular Weight: 492.06 g/mol
• Exact Mass: 491.26
• IUPAC Name: (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol
• SMILES: C/C(=C(/N)CO)N(N)CC(O)COc1ccc(C(C)(C)c2ccc(OCCCCl)c(C)c2)cc1
• InChI: InChI=1S/C26H38ClN3O4/c1-18-14-21(8-11-25(18)33-13-5-12-27)26(3,4)20-6-9-23(10-7-20)34-17-22(32)15-30(29)19(2)24(28)16-31/h6-11,14,22,31-32H,5,12-13,15-17,28-29H2,1-4H3/b24-19-
• InChIKey: RMLDQNIZGLAGGM-CLCOLTQESA-N
• XLogP: 3.43
• TPSA: 114.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.06
LogP ≤ 5	3.43
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-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol?

The IUPAC name of (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol (CID 145119778) is (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol.

What is the SMILES notation for (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol?

The canonical SMILES for (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol is C/C(=C(/N)CO)N(N)CC(O)COc1ccc(C(C)(C)c2ccc(OCCCCl)c(C)c2)cc1.

What is the InChIKey of (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol?

The InChIKey is RMLDQNIZGLAGGM-CLCOLTQESA-N. The full InChI is InChI=1S/C26H38ClN3O4/c1-18-14-21(8-11-25(18)33-13-5-12-27)26(3,4)20-6-9-23(10-7-20)34-17-22(32)15-30(29)19(2)24(28)16-31/h6-11,14,22,31-32H,5,12-13,15-17,28-29H2,1-4H3/b24-19-.

What are the key properties of (Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol?

(Z)-2-amino-3-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol has a molecular weight of 492.06 g/mol, XLogP of 3.43, 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-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol is sourced from PubChem (CID 145119778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).