(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane

C29H48ClN3O3 — CID 145119732

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

(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane (PubChem CID 145119732) has the molecular formula C29H48ClN3O3 and a molecular weight of 522.17 g/mol. Its IUPAC name is (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane.

Molecular Properties

• Compound Name: (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane
• PubChem CID: 145119732
• Molecular Formula: C29H48ClN3O3
• Molecular Weight: 522.17 g/mol
• Exact Mass: 521.34
• IUPAC Name: (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane
• SMILES: C/C(N)=C(\CO)N(N)CCCOc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1.CC.CC
• InChI: InChI=1S/C25H36ClN3O3.2C2H6/c1-19(27)24(18-30)29(28)15-5-17-32-23-12-8-21(9-13-23)25(2,3)20-6-10-22(11-7-20)31-16-4-14-26;2*1-2/h6-13,30H,4-5,14-18,27-28H2,1-3H3;2*1-2H3/b24-19-
• InChIKey: RGDSKFOEADCPKC-NABJOEGNSA-N
• XLogP: 6.20
• TPSA: 93.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.17
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane?

The IUPAC name of (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane (CID 145119732) is (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane.

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

The canonical SMILES for (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane is C/C(N)=C(\CO)N(N)CCCOc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1.CC.CC.

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

The InChIKey is RGDSKFOEADCPKC-NABJOEGNSA-N. The full InChI is InChI=1S/C25H36ClN3O3.2C2H6/c1-19(27)24(18-30)29(28)15-5-17-32-23-12-8-21(9-13-23)25(2,3)20-6-10-22(11-7-20)31-16-4-14-26;2*1-2/h6-13,30H,4-5,14-18,27-28H2,1-3H3;2*1-2H3/b24-19-;;.

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

(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane has a molecular weight of 522.17 g/mol, XLogP of 6.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]but-2-en-1-ol;ethane is sourced from PubChem (CID 145119732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).