N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine

C14H25FN2O — CID 143046248

IUPACN'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC=C(/C=C(/F)C(=CC)N(C)CCN(C)C)OCC
InChIInChI=1S/C14H25FN2O/c1-7-14(17(6)10-9-16(4)5)13(15)11-12(3)18-8-2/h7,11H,3,8-10H2,1-2,4-6H3/b13-11+,14-7?
InChIKeyADAKKUXAQRIJKP-XWBYGLDUSA-N
MW256.36 g/mol
LogP2.79
Rot. Bonds8

About N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine

N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 143046248) has the molecular formula C14H25FN2O and a molecular weight of 256.36 g/mol. Its IUPAC name is N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID143046248
Molecular FormulaC14H25FN2O
Molecular Weight256.36 g/mol
Exact Mass256.20
IUPAC NameN'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC=C(/C=C(/F)C(=CC)N(C)CCN(C)C)OCC
InChIInChI=1S/C14H25FN2O/c1-7-14(17(6)10-9-16(4)5)13(15)11-12(3)18-8-2/h7,11H,3,8-10H2,1-2,4-6H3/b13-11+,14-7?
InChIKeyADAKKUXAQRIJKP-XWBYGLDUSA-N
XLogP2.79
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-N-(3-fluoropropyl)-5-methoxy-N-propylhexa-1,3,5-trien-3-amine
CID 155717956
N'-[(2E,4E)-2-fluoro-4-(2-methoxyethoxy)hexa-2,4-dienyl]-N,N,N'-trimethylethane-1,2-diamine
CID 143431663
N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 162580850
N-[(3Z)-hexa-1,3,5-trien-2-yl]-N'-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 141828867
N,N,N'-trimethyl-N'-[(3Z)-5-(2-propan-2-yloxyethoxy)hexa-1,3,5-trien-2-yl]ethane-1,2-diamine
CID 142099600
N'-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099639
1-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-4-methylpiperazine
CID 142128693
ethane;N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine;methoxymethane
CID 143046247
N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 143767738
N'-[(3E)-3-ethoxyhexa-1,3,5-trien-2-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine
CID 145309845

Frequently Asked Questions

What is the IUPAC name of N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine (CID 143046248) is N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine is C=C(/C=C(/F)C(=CC)N(C)CCN(C)C)OCC.
What is the InChIKey of N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is ADAKKUXAQRIJKP-XWBYGLDUSA-N. The full InChI is InChI=1S/C14H25FN2O/c1-7-14(17(6)10-9-16(4)5)13(15)11-12(3)18-8-2/h7,11H,3,8-10H2,1-2,4-6H3/b13-11+,14-7?.
What are the key properties of N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 256.36 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4E)-6-ethoxy-4-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 143046248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).