1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine

C19H31FN2 — CID 163679048

IUPAC1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine
SMILESCCC1=C(F)CCC1(CC)NCC12C=CCC(CN(C)C1)C2
InChIInChI=1S/C19H31FN2/c1-4-16-17(20)8-10-19(16,5-2)21-13-18-9-6-7-15(11-18)12-22(3)14-18/h6,9,15,21H,4-5,7-8,10-14H2,1-3H3
InChIKeyJJGGSFICDGMJKI-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.05
Rot. Bonds5

About 1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine

1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine (PubChem CID 163679048) has the molecular formula C19H31FN2 and a molecular weight of 306.47 g/mol. Its IUPAC name is 1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine
PubChem CID163679048
Molecular FormulaC19H31FN2
Molecular Weight306.47 g/mol
Exact Mass306.25
IUPAC Name1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine
SMILESCCC1=C(F)CCC1(CC)NCC12C=CCC(CN(C)C1)C2
InChIInChI=1S/C19H31FN2/c1-4-16-17(20)8-10-19(16,5-2)21-13-18-9-6-7-15(11-18)12-22(3)14-18/h6,9,15,21H,4-5,7-8,10-14H2,1-3H3
InChIKeyJJGGSFICDGMJKI-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine?
The IUPAC name of 1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine (CID 163679048) is 1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine.
What is the SMILES notation for 1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine?
The canonical SMILES for 1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine is CCC1=C(F)CCC1(CC)NCC12C=CCC(CN(C)C1)C2.
What is the InChIKey of 1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine?
The InChIKey is JJGGSFICDGMJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN2/c1-4-16-17(20)8-10-19(16,5-2)21-13-18-9-6-7-15(11-18)12-22(3)14-18/h6,9,15,21H,4-5,7-8,10-14H2,1-3H3.
What are the key properties of 1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine?
1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine has a molecular weight of 306.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3-fluoro-N-[(3-methyl-3-azabicyclo[3.3.1]non-7-en-1-yl)methyl]cyclopent-2-en-1-amine is sourced from PubChem (CID 163679048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).