1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine

C17H27FN2 — CID 166750191

IUPAC1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine
SMILESC=C(N)C1=CCC=CC(CC(C)NCCCF)=C1CC
InChIInChI=1S/C17H27FN2/c1-4-16-15(12-13(2)20-11-7-10-18)8-5-6-9-17(16)14(3)19/h5,8-9,13,20H,3-4,6-7,10-12,19H2,1-2H3
InChIKeyKNSSPQHDFWUXDG-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.78
Rot. Bonds8

About 1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine

1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine (PubChem CID 166750191) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine.

Molecular Properties

Compound Name1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine
PubChem CID166750191
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC Name1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine
SMILESC=C(N)C1=CCC=CC(CC(C)NCCCF)=C1CC
InChIInChI=1S/C17H27FN2/c1-4-16-15(12-13(2)20-11-7-10-18)8-5-6-9-17(16)14(3)19/h5,8-9,13,20H,3-4,6-7,10-12,19H2,1-2H3
InChIKeyKNSSPQHDFWUXDG-UHFFFAOYSA-N
XLogP3.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine?
The IUPAC name of 1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine (CID 166750191) is 1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine.
What is the SMILES notation for 1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine?
The canonical SMILES for 1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine is C=C(N)C1=CCC=CC(CC(C)NCCCF)=C1CC.
What is the InChIKey of 1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine?
The InChIKey is KNSSPQHDFWUXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-4-16-15(12-13(2)20-11-7-10-18)8-5-6-9-17(16)14(3)19/h5,8-9,13,20H,3-4,6-7,10-12,19H2,1-2H3.
What are the key properties of 1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine?
1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine has a molecular weight of 278.42 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethenyl)-2-ethylcyclohepta-1,3,6-trien-1-yl]-N-(3-fluoropropyl)propan-2-amine is sourced from PubChem (CID 166750191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).