2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline

C21H25FN4 — CID 166763605

IUPAC2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline
SMILESC=C(N)c1cccc(/C=N/c2ccc(C3(C)CCCNC3)c(F)c2)c1N
InChIInChI=1S/C21H25FN4/c1-14(23)17-6-3-5-15(20(17)24)12-26-16-7-8-18(19(22)11-16)21(2)9-4-10-25-13-21/h3,5-8,11-12,25H,1,4,9-10,13,23-24H2,2H3/b26-12+
InChIKeyNTDUOUURPXKBNF-RPPGKUMJSA-N
MW352.46 g/mol
LogP3.73
Rot. Bonds4

About 2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline

2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline (PubChem CID 166763605) has the molecular formula C21H25FN4 and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline.

Molecular Properties

Compound Name2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline
PubChem CID166763605
Molecular FormulaC21H25FN4
Molecular Weight352.46 g/mol
Exact Mass352.21
IUPAC Name2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline
SMILESC=C(N)c1cccc(/C=N/c2ccc(C3(C)CCCNC3)c(F)c2)c1N
InChIInChI=1S/C21H25FN4/c1-14(23)17-6-3-5-15(20(17)24)12-26-16-7-8-18(19(22)11-16)21(2)9-4-10-25-13-21/h3,5-8,11-12,25H,1,4,9-10,13,23-24H2,2H3/b26-12+
InChIKeyNTDUOUURPXKBNF-RPPGKUMJSA-N
XLogP3.73
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline?
The IUPAC name of 2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline (CID 166763605) is 2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline.
What is the SMILES notation for 2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline?
The canonical SMILES for 2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline is C=C(N)c1cccc(/C=N/c2ccc(C3(C)CCCNC3)c(F)c2)c1N.
What is the InChIKey of 2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline?
The InChIKey is NTDUOUURPXKBNF-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H25FN4/c1-14(23)17-6-3-5-15(20(17)24)12-26-16-7-8-18(19(22)11-16)21(2)9-4-10-25-13-21/h3,5-8,11-12,25H,1,4,9-10,13,23-24H2,2H3/b26-12+.
What are the key properties of 2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline?
2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline has a molecular weight of 352.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethenyl)-6-[[3-fluoro-4-(3-methylpiperidin-3-yl)phenyl]iminomethyl]aniline is sourced from PubChem (CID 166763605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).