2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine

C20H26F2N4 — CID 137247969

IUPAC2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine
SMILESC=C(N)C1=C(/C=N/Cc2ccc(CCC(C)(F)F)c(C)c2)C(N)C=CN1
InChIInChI=1S/C20H26F2N4/c1-13-10-15(4-5-16(13)6-8-20(3,21)22)11-25-12-17-18(24)7-9-26-19(17)14(2)23/h4-5,7,9-10,12,18,26H,2,6,8,11,23-24H2,1,3H3/b25-12+
InChIKeyRXPOJADQAKJXSV-BRJLIKDPSA-N
MW360.45 g/mol
LogP3.32
Rot. Bonds7

About 2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine

2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine (PubChem CID 137247969) has the molecular formula C20H26F2N4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine.

Molecular Properties

Compound Name2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine
PubChem CID137247969
Molecular FormulaC20H26F2N4
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine
SMILESC=C(N)C1=C(/C=N/Cc2ccc(CCC(C)(F)F)c(C)c2)C(N)C=CN1
InChIInChI=1S/C20H26F2N4/c1-13-10-15(4-5-16(13)6-8-20(3,21)22)11-25-12-17-18(24)7-9-26-19(17)14(2)23/h4-5,7,9-10,12,18,26H,2,6,8,11,23-24H2,1,3H3/b25-12+
InChIKeyRXPOJADQAKJXSV-BRJLIKDPSA-N
XLogP3.32
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethenyl]propan-2-amine
CID 68304707
N-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]-1H-3-benzazepin-1-amine
CID 70606759
1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine
CID 88998043
(Z)-2-[1-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]phenyl]ethenyliminomethyl]hex-1-en-1-amine
CID 89134738
(2R)-N-(1-cyclobutylethyl)-2-[[2-(3-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
CID 90237987
(2R)-N-(1-cyclobutylethyl)-2-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
CID 90238141
N-[[4-[1-[(4,4-difluoro-5-methylhex-1-en-3-ylidene)amino]ethenyl]-2-methylphenyl]methyl]-3-fluoro-3-methylpentan-1-amine
CID 129275940
(Z)-1-[5,5-difluoro-2-[[5-fluoro-2-methyl-4-[(E)-3-methyliminoprop-1-enyl]phenyl]methyl]cyclohexyl]-N-methylprop-1-en-1-amine
CID 132239522
N-[1-(4-ethyl-3-prop-1-en-2-ylphenyl)ethenyl]-1,1,1-trifluoropropan-2-amine
CID 134549798
3-[[4-(3,3-Difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine
CID 137247826
4-Amino-3-[[4-(3,3-difluoropropyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde
CID 137247886
4-(Methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde
CID 137247897

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine?
The IUPAC name of 2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine (CID 137247969) is 2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine.
What is the SMILES notation for 2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine?
The canonical SMILES for 2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine is C=C(N)C1=C(/C=N/Cc2ccc(CCC(C)(F)F)c(C)c2)C(N)C=CN1.
What is the InChIKey of 2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine?
The InChIKey is RXPOJADQAKJXSV-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H26F2N4/c1-13-10-15(4-5-16(13)6-8-20(3,21)22)11-25-12-17-18(24)7-9-26-19(17)14(2)23/h4-5,7,9-10,12,18,26H,2,6,8,11,23-24H2,1,3H3/b25-12+.
What are the key properties of 2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine?
2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine has a molecular weight of 360.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine is sourced from PubChem (CID 137247969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).