N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine

C17H31NO — CID 129227850

IUPACN-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine
SMILESCCC(C)NCCO/C1=C(\C)C/C=C(\C)CCCC1
InChIInChI=1S/C17H31NO/c1-5-16(4)18-12-13-19-17-9-7-6-8-14(2)10-11-15(17)3/h10,16,18H,5-9,11-13H2,1-4H3/b14-10+,17-15+
InChIKeyXFKAVHLHMHLQKW-RZVSUCQVSA-N
MW265.44 g/mol
LogP4.58
Rot. Bonds6

About N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine

N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine (PubChem CID 129227850) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine
PubChem CID129227850
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC NameN-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine
SMILESCCC(C)NCCO/C1=C(\C)C/C=C(\C)CCCC1
InChIInChI=1S/C17H31NO/c1-5-16(4)18-12-13-19-17-9-7-6-8-14(2)10-11-15(17)3/h10,16,18H,5-9,11-13H2,1-4H3/b14-10+,17-15+
InChIKeyXFKAVHLHMHLQKW-RZVSUCQVSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine?
The IUPAC name of N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine (CID 129227850) is N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine.
What is the SMILES notation for N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine?
The canonical SMILES for N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine is CCC(C)NCCO/C1=C(\C)C/C=C(\C)CCCC1.
What is the InChIKey of N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine?
The InChIKey is XFKAVHLHMHLQKW-RZVSUCQVSA-N. The full InChI is InChI=1S/C17H31NO/c1-5-16(4)18-12-13-19-17-9-7-6-8-14(2)10-11-15(17)3/h10,16,18H,5-9,11-13H2,1-4H3/b14-10+,17-15+.
What are the key properties of N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine?
N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine has a molecular weight of 265.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1E,4E)-2,5-dimethylcyclonona-1,4-dien-1-yl]oxyethyl]butan-2-amine is sourced from PubChem (CID 129227850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).