2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine

C21H22F2N2 — CID 134354934

IUPAC2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine
SMILESC=C(C/N=C(\C)c1cc(F)ccc1F)CNC(=C)c1cccc(C)c1
InChIInChI=1S/C21H22F2N2/c1-14-6-5-7-18(10-14)16(3)24-12-15(2)13-25-17(4)20-11-19(22)8-9-21(20)23/h5-11,24H,2-3,12-13H2,1,4H3/b25-17+
InChIKeyAUOHQEBOULZFFD-KOEQRZSOSA-N
MW340.42 g/mol
LogP4.90
Rot. Bonds7

About 2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine

2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine (PubChem CID 134354934) has the molecular formula C21H22F2N2 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine
PubChem CID134354934
Molecular FormulaC21H22F2N2
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine
SMILESC=C(C/N=C(\C)c1cc(F)ccc1F)CNC(=C)c1cccc(C)c1
InChIInChI=1S/C21H22F2N2/c1-14-6-5-7-18(10-14)16(3)24-12-15(2)13-25-17(4)20-11-19(22)8-9-21(20)23/h5-11,24H,2-3,12-13H2,1,4H3/b25-17+
InChIKeyAUOHQEBOULZFFD-KOEQRZSOSA-N
XLogP4.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-phenylethyl]-7-[(1R)-1-phenylethyl]iminocyclohepta-1,3,5-trien-1-amine
CID 11759432
1-Benzylamino-7-benzylimino-1,3,5-cycloheptatriene
CID 1895489
1-(3-fluoro-5-methylphenyl)-N-(1-phenylethyl)pentan-1-imine
CID 58819057
1-(3-fluoro-5-methylphenyl)-N-(1-phenylethyl)ethanimine
CID 58819071
N-[(3,4-difluorophenyl)methyl]-2-(4-fluorophenyl)-3,4-dihydropyridin-3-amine
CID 68950058
(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
CID 69324163
N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine
CID 70293954
N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine
CID 70499930
4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
CID 77639674
4-(2,6-Dimethyl-4-fluorobenzylamino)-2,2-dimethylbenzimidazole
CID 86758570
1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine
CID 88998043
N-[(3S)-3-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-[(4-fluorophenyl)methylamino]hept-1-en-2-yl]hydroxylamine
CID 89217871

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine?
The IUPAC name of 2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine (CID 134354934) is 2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine?
The canonical SMILES for 2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine is C=C(C/N=C(\C)c1cc(F)ccc1F)CNC(=C)c1cccc(C)c1.
What is the InChIKey of 2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine?
The InChIKey is AUOHQEBOULZFFD-KOEQRZSOSA-N. The full InChI is InChI=1S/C21H22F2N2/c1-14-6-5-7-18(10-14)16(3)24-12-15(2)13-25-17(4)20-11-19(22)8-9-21(20)23/h5-11,24H,2-3,12-13H2,1,4H3/b25-17+.
What are the key properties of 2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine?
2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine has a molecular weight of 340.42 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-difluorophenyl)ethylideneamino]methyl]-N-[1-(3-methylphenyl)ethenyl]prop-2-en-1-amine is sourced from PubChem (CID 134354934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).