N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine

C17H25FN2 — CID 106656613

IUPACN-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1cncc(F)c1
InChIInChI=1S/C17H25FN2/c1-2-10-20-17(15-11-16(18)13-19-12-15)14-8-6-4-3-5-7-9-14/h8,11-13,17,20H,2-7,9-10H2,1H3/b14-8+
InChIKeyIJCFCITUEXQADG-RIYZIHGNSA-N
MW276.40 g/mol
LogP4.54
Rot. Bonds5

About N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine

N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine (PubChem CID 106656613) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
PubChem CID106656613
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC NameN-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1cncc(F)c1
InChIInChI=1S/C17H25FN2/c1-2-10-20-17(15-11-16(18)13-19-12-15)14-8-6-4-3-5-7-9-14/h8,11-13,17,20H,2-7,9-10H2,1H3/b14-8+
InChIKeyIJCFCITUEXQADG-RIYZIHGNSA-N
XLogP4.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106653510
N-[bis(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 105102198
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[(3-bromo-5-fluorophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 63505014
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[cyclohexen-1-yl-(5-fluoro-2-pyridinyl)methyl]propan-1-amine
CID 106653894
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[cyclohepten-1-yl(furan-3-yl)methyl]propan-1-amine
CID 62080388
N-[(5-fluoro-3-pyridinyl)-pyridazin-4-ylmethyl]propan-1-amine
CID 105102315
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 107947128
N-[(5-fluoro-3-pyridinyl)-pyrimidin-2-ylmethyl]propan-1-amine
CID 54967240

Frequently Asked Questions

What is the IUPAC name of N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine?
The IUPAC name of N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine (CID 106656613) is N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine is CCCNC(/C1=C/CCCCCC1)c1cncc(F)c1.
What is the InChIKey of N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine?
The InChIKey is IJCFCITUEXQADG-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H25FN2/c1-2-10-20-17(15-11-16(18)13-19-12-15)14-8-6-4-3-5-7-9-14/h8,11-13,17,20H,2-7,9-10H2,1H3/b14-8+.
What are the key properties of N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine?
N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine has a molecular weight of 276.40 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1E)-cycloocten-1-yl]-(5-fluoro-3-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 106656613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).