3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine

C13H18FN3 — CID 163533709

IUPAC3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine
SMILESCCNCC/N=C/C=C(N)c1ccc(F)cc1
InChIInChI=1S/C13H18FN3/c1-2-16-9-10-17-8-7-13(15)11-3-5-12(14)6-4-11/h3-8,16H,2,9-10,15H2,1H3/b13-7?,17-8+
InChIKeyXKCLNWAQEPQWSI-VCOVZPGRSA-N
MW235.31 g/mol
LogP1.81
Rot. Bonds6

About 3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine

3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine (PubChem CID 163533709) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine.

Molecular Properties

Compound Name3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine
PubChem CID163533709
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine
SMILESCCNCC/N=C/C=C(N)c1ccc(F)cc1
InChIInChI=1S/C13H18FN3/c1-2-16-9-10-17-8-7-13(15)11-3-5-12(14)6-4-11/h3-8,16H,2,9-10,15H2,1H3/b13-7?,17-8+
InChIKeyXKCLNWAQEPQWSI-VCOVZPGRSA-N
XLogP1.81
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 44419881
CID 44419881
N-tert-butyl-7-phenyl-2,3-dihydro-1H-1,4-diazepin-5-amine
CID 334449
CID 44419840
CID 44419840
N-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2,3-dihydro-1H-1,4-diazepin-5-amine
CID 44419865
CID 44419866
CID 44419866
CID 44419867
CID 44419867
CID 44419876
CID 44419876
CID 44419878
CID 44419878
CID 44419895
CID 44419895
CID 44419900
CID 44419900
CID 44419907
CID 44419907
CID 44419920
CID 44419920

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine?
The IUPAC name of 3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine (CID 163533709) is 3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine.
What is the SMILES notation for 3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine?
The canonical SMILES for 3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine is CCNCC/N=C/C=C(N)c1ccc(F)cc1.
What is the InChIKey of 3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine?
The InChIKey is XKCLNWAQEPQWSI-VCOVZPGRSA-N. The full InChI is InChI=1S/C13H18FN3/c1-2-16-9-10-17-8-7-13(15)11-3-5-12(14)6-4-11/h3-8,16H,2,9-10,15H2,1H3/b13-7?,17-8+.
What are the key properties of 3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine?
3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine has a molecular weight of 235.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)ethylimino]-1-(4-fluorophenyl)prop-1-en-1-amine is sourced from PubChem (CID 163533709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).