4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline

C25H25F3N2 — CID 162586282

IUPAC4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline
SMILESC/N=C/c1ccc(NCCCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C)cc1
InChIInChI=1S/C25H25F3N2/c1-18-5-8-22(20-9-11-23(12-10-20)25(26,27)28)16-21(18)4-3-15-30-24-13-6-19(7-14-24)17-29-2/h5-14,16-17,30H,3-4,15H2,1-2H3/b29-17+
InChIKeyHGZVGIRAJNGGCN-STBIYBPSSA-N
MW410.48 g/mol
LogP6.77
Rot. Bonds7

About 4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline

4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline (PubChem CID 162586282) has the molecular formula C25H25F3N2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline.

Molecular Properties

Compound Name4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline
PubChem CID162586282
Molecular FormulaC25H25F3N2
Molecular Weight410.48 g/mol
Exact Mass410.20
IUPAC Name4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline
SMILESC/N=C/c1ccc(NCCCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C)cc1
InChIInChI=1S/C25H25F3N2/c1-18-5-8-22(20-9-11-23(12-10-20)25(26,27)28)16-21(18)4-3-15-30-24-13-6-19(7-14-24)17-29-2/h5-14,16-17,30H,3-4,15H2,1-2H3/b29-17+
InChIKeyHGZVGIRAJNGGCN-STBIYBPSSA-N
XLogP6.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline?
The IUPAC name of 4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline (CID 162586282) is 4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline.
What is the SMILES notation for 4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline?
The canonical SMILES for 4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline is C/N=C/c1ccc(NCCCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C)cc1.
What is the InChIKey of 4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline?
The InChIKey is HGZVGIRAJNGGCN-STBIYBPSSA-N. The full InChI is InChI=1S/C25H25F3N2/c1-18-5-8-22(20-9-11-23(12-10-20)25(26,27)28)16-21(18)4-3-15-30-24-13-6-19(7-14-24)17-29-2/h5-14,16-17,30H,3-4,15H2,1-2H3/b29-17+.
What are the key properties of 4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline?
4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline has a molecular weight of 410.48 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methyliminomethyl)-N-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]aniline is sourced from PubChem (CID 162586282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).