5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine

C22H21F2N3O — CID 164593563

IUPAC5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine
SMILESCC/C=C(\c1ccccc1)c1cc(OCc2c(F)ccc(N)c2F)cnc1N
InChIInChI=1S/C22H21F2N3O/c1-2-6-16(14-7-4-3-5-8-14)17-11-15(12-27-22(17)26)28-13-18-19(23)9-10-20(25)21(18)24/h3-12H,2,13,25H2,1H3,(H2,26,27)/b16-6+
InChIKeyNRNHWNPDOLZXJL-OMCISZLKSA-N
MW381.43 g/mol
LogP4.94
Rot. Bonds6

About 5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine

5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine (PubChem CID 164593563) has the molecular formula C22H21F2N3O and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine
PubChem CID164593563
Molecular FormulaC22H21F2N3O
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine
SMILESCC/C=C(\c1ccccc1)c1cc(OCc2c(F)ccc(N)c2F)cnc1N
InChIInChI=1S/C22H21F2N3O/c1-2-6-16(14-7-4-3-5-8-14)17-11-15(12-27-22(17)26)28-13-18-19(23)9-10-20(25)21(18)24/h3-12H,2,13,25H2,1H3,(H2,26,27)/b16-6+
InChIKeyNRNHWNPDOLZXJL-OMCISZLKSA-N
XLogP4.94
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-3-[(1-methylpyrazolo[4,5-b]pyridin-6-yl)oxymethyl]aniline
CID 171465835
1,3-difluoro-4-methyl-2-(phenoxymethyl)benzene
CID 174488029
4-[(6-amino-5-ethanimidoyl-3-pyridinyl)oxymethyl]-3-chloro-5-fluoropyridin-2-amine
CID 171465706
3-[(2,3,6-trifluorophenyl)methoxy]benzamide
CID 69123710
5-[(2,3,5,6-tetrafluorophenyl)methoxy]pyrimidin-2-amine
CID 142722134
2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid
CID 138975121
2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol
CID 59334372
1-methyl-4-[(E)-1-phenylbut-1-enyl]benzene
CID 102093677
N,N-dimethyl-2-[4-[(Z)-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]ethanamine
CID 67771766
2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
CID 63331345
2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline
CID 63331973
3-fluoro-2-(phenoxymethyl)benzoic acid
CID 67133785

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine?
The IUPAC name of 5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine (CID 164593563) is 5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine.
What is the SMILES notation for 5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine?
The canonical SMILES for 5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine is CC/C=C(\c1ccccc1)c1cc(OCc2c(F)ccc(N)c2F)cnc1N.
What is the InChIKey of 5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine?
The InChIKey is NRNHWNPDOLZXJL-OMCISZLKSA-N. The full InChI is InChI=1S/C22H21F2N3O/c1-2-6-16(14-7-4-3-5-8-14)17-11-15(12-27-22(17)26)28-13-18-19(23)9-10-20(25)21(18)24/h3-12H,2,13,25H2,1H3,(H2,26,27)/b16-6+.
What are the key properties of 5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine?
5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine has a molecular weight of 381.43 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine is sourced from PubChem (CID 164593563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).