3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine

C28H39F2N3 — CID 144929094

About 3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine

3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine (PubChem CID 144929094) has the molecular formula C28H39F2N3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine
• PubChem CID: 144929094
• Molecular Formula: C28H39F2N3
• Molecular Weight: 455.64 g/mol
• Exact Mass: 455.31
• IUPAC Name: 3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine
• SMILES: C=C(NC(CC)CCN(C)CC(C)(C)C)/C(=N\C)c1cc(-c2cccc(F)c2F)ccc1C
• InChI: InChI=1S/C28H39F2N3/c1-9-22(15-16-33(8)18-28(4,5)6)32-20(3)27(31-7)24-17-21(14-13-19(24)2)23-11-10-12-25(29)26(23)30/h10-14,17,22,32H,3,9,15-16,18H2,1-2,4-8H3/b31-27+
• InChIKey: FMQUVYRRYPATCL-TVKQRKNISA-N
• XLogP: 6.61
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.64
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine?

The IUPAC name of 3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine (CID 144929094) is 3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine.

What is the SMILES notation for 3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine?

The canonical SMILES for 3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine is C=C(NC(CC)CCN(C)CC(C)(C)C)/C(=N\C)c1cc(-c2cccc(F)c2F)ccc1C.

What is the InChIKey of 3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine?

The InChIKey is FMQUVYRRYPATCL-TVKQRKNISA-N. The full InChI is InChI=1S/C28H39F2N3/c1-9-22(15-16-33(8)18-28(4,5)6)32-20(3)27(31-7)24-17-21(14-13-19(24)2)23-11-10-12-25(29)26(23)30/h10-14,17,22,32H,3,9,15-16,18H2,1-2,4-8H3/b31-27+.

What are the key properties of 3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine?

3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine has a molecular weight of 455.64 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-[5-(2,3-difluorophenyl)-2-methylphenyl]-3-methyliminoprop-1-en-2-yl]-1-N-(2,2-dimethylpropyl)-1-N-methylpentane-1,3-diamine is sourced from PubChem (CID 144929094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).