ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline

C16H25FN2 — CID 162521035

IUPACethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline
SMILESC/C=C\C(=C/C)N(C)Cc1cccc(N)c1F.CC
InChIInChI=1S/C14H19FN2.C2H6/c1-4-7-12(5-2)17(3)10-11-8-6-9-13(16)14(11)15;1-2/h4-9H,10,16H2,1-3H3;1-2H3/b7-4-,12-5+;
InChIKeyIECHUXIYSPEEDP-VACVELDKSA-N
MW264.39 g/mol
LogP4.35
Rot. Bonds4

About ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline

ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline (PubChem CID 162521035) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline.

Molecular Properties

Compound Nameethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline
PubChem CID162521035
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Nameethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline
SMILESC/C=C\C(=C/C)N(C)Cc1cccc(N)c1F.CC
InChIInChI=1S/C14H19FN2.C2H6/c1-4-7-12(5-2)17(3)10-11-8-6-9-13(16)14(11)15;1-2/h4-9H,10,16H2,1-3H3;1-2H3/b7-4-,12-5+;
InChIKeyIECHUXIYSPEEDP-VACVELDKSA-N
XLogP4.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(diethylaminomethyl)-2-fluoroaniline
CID 107347165
3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline
CID 107869377
2-fluoro-3-[[methyl(propyl)amino]methyl]aniline
CID 107347221
3-[[butan-2-yl(methyl)amino]methyl]-2-fluoroaniline
CID 107347223
2-fluoro-3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 107347369
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-fluoroaniline
CID 107347290
3-[[cyclopropyl(ethyl)amino]methyl]-2-fluoroaniline
CID 107347213
N-[(2-aminophenyl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 43458424
3-[(N-ethyl-4-methylanilino)methyl]-2-fluoroaniline
CID 107347385
3-amino-2-fluorophenol;ethane
CID 155586440
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
N-[(2-aminophenyl)methyl]-2-bromo-6-fluoro-N-methylbenzamide
CID 114558373

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline?
The IUPAC name of ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline (CID 162521035) is ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline.
What is the SMILES notation for ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline?
The canonical SMILES for ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline is C/C=C\C(=C/C)N(C)Cc1cccc(N)c1F.CC.
What is the InChIKey of ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline?
The InChIKey is IECHUXIYSPEEDP-VACVELDKSA-N. The full InChI is InChI=1S/C14H19FN2.C2H6/c1-4-7-12(5-2)17(3)10-11-8-6-9-13(16)14(11)15;1-2/h4-9H,10,16H2,1-3H3;1-2H3/b7-4-,12-5+;.
What are the key properties of ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline?
ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline has a molecular weight of 264.39 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline is sourced from PubChem (CID 162521035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).