3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine

C16H23F3N2O — CID 58610297

IUPAC3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine
SMILESCOCCCC/C(=N\CCCN)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2O/c1-22-12-3-2-5-15(21-11-4-10-20)13-6-8-14(9-7-13)16(17,18)19/h6-9H,2-5,10-12,20H2,1H3/b21-15+
InChIKeyXOAYJMWIPMGUHA-RCCKNPSSSA-N
MW316.37 g/mol
LogP3.66
Rot. Bonds9

About 3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine

3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine (PubChem CID 58610297) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine.

Molecular Properties

Compound Name3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine
PubChem CID58610297
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine
SMILESCOCCCC/C(=N\CCCN)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2O/c1-22-12-3-2-5-15(21-11-4-10-20)13-6-8-14(9-7-13)16(17,18)19/h6-9H,2-5,10-12,20H2,1H3/b21-15+
InChIKeyXOAYJMWIPMGUHA-RCCKNPSSSA-N
XLogP3.66
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine?
The IUPAC name of 3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine (CID 58610297) is 3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine.
What is the SMILES notation for 3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine?
The canonical SMILES for 3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine is COCCCC/C(=N\CCCN)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine?
The InChIKey is XOAYJMWIPMGUHA-RCCKNPSSSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-22-12-3-2-5-15(21-11-4-10-20)13-6-8-14(9-7-13)16(17,18)19/h6-9H,2-5,10-12,20H2,1H3/b21-15+.
What are the key properties of 3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine?
3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine has a molecular weight of 316.37 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]propan-1-amine is sourced from PubChem (CID 58610297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).