N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine

C17H31NO — CID 106654059

IUPACN-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCCC1)C1(C)CCCCO1
InChIInChI=1S/C17H31NO/c1-3-18-16(17(2)13-9-10-14-19-17)15-11-7-5-4-6-8-12-15/h11,16,18H,3-10,12-14H2,1-2H3
InChIKeyXUTRQMSQXLMMQO-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.20
Rot. Bonds4

About N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine

N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine (PubChem CID 106654059) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine
PubChem CID106654059
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC NameN-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCCC1)C1(C)CCCCO1
InChIInChI=1S/C17H31NO/c1-3-18-16(17(2)13-9-10-14-19-17)15-11-7-5-4-6-8-12-15/h11,16,18H,3-10,12-14H2,1-2H3
InChIKeyXUTRQMSQXLMMQO-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.20
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

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N-[cyclohexen-1-yl(oxan-2-yl)methyl]propan-1-amine
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1-(cyclohexen-1-yl)-N-methyl-1-(oxan-2-yl)methanamine
CID 62212633
N-[cyclohexen-1-yl(oxan-2-yl)methyl]ethanamine
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CID 62212814

Frequently Asked Questions

What is the IUPAC name of N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine?
The IUPAC name of N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine (CID 106654059) is N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine is CCNC(C1=CCCCCCC1)C1(C)CCCCO1.
What is the InChIKey of N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine?
The InChIKey is XUTRQMSQXLMMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-3-18-16(17(2)13-9-10-14-19-17)15-11-7-5-4-6-8-12-15/h11,16,18H,3-10,12-14H2,1-2H3.
What are the key properties of N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine?
N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine has a molecular weight of 265.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cycloocten-1-yl-(2-methyloxan-2-yl)methyl]ethanamine is sourced from PubChem (CID 106654059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).