(Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane

C27H42ClN3O2 — CID 145119454

About (Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane

(Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane (PubChem CID 145119454) has the molecular formula C27H42ClN3O2 and a molecular weight of 476.11 g/mol. Its IUPAC name is (Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane.

Molecular Properties

• Compound Name: (Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane
• PubChem CID: 145119454
• Molecular Formula: C27H42ClN3O2
• Molecular Weight: 476.11 g/mol
• Exact Mass: 475.30
• IUPAC Name: (Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane
• SMILES: C/C(N)=C/N(N)CCCOc1ccc(C(C)(C)c2ccc(OCCCCl)c(C)c2)cc1.CC
• InChI: InChI=1S/C25H36ClN3O2.C2H6/c1-19-17-22(9-12-24(19)31-15-5-13-26)25(3,4)21-7-10-23(11-8-21)30-16-6-14-29(28)18-20(2)27;1-2/h7-12,17-18H,5-6,13-16,27-28H2,1-4H3;1-2H3/b20-18-
• InChIKey: RSWKPYNLDPWUMO-GQQUDWLYSA-N
• XLogP: 6.12
• TPSA: 73.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.11
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane?

The IUPAC name of (Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane (CID 145119454) is (Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane.

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

The canonical SMILES for (Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane is C/C(N)=C/N(N)CCCOc1ccc(C(C)(C)c2ccc(OCCCCl)c(C)c2)cc1.CC.

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

The InChIKey is RSWKPYNLDPWUMO-GQQUDWLYSA-N. The full InChI is InChI=1S/C25H36ClN3O2.C2H6/c1-19-17-22(9-12-24(19)31-15-5-13-26)25(3,4)21-7-10-23(11-8-21)30-16-6-14-29(28)18-20(2)27;1-2/h7-12,17-18H,5-6,13-16,27-28H2,1-4H3;1-2H3/b20-18-;.

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

(Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane has a molecular weight of 476.11 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane is sourced from PubChem (CID 145119454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).