N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine

C18H27NO — CID 106652417

IUPACN-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1cccc(OC)c1
InChIInChI=1S/C18H27NO/c1-3-19-18(15-10-7-5-4-6-8-11-15)16-12-9-13-17(14-16)20-2/h9-10,12-14,18-19H,3-8,11H2,1-2H3/b15-10+
InChIKeyGHOOWGYRQXMUIE-XNTDXEJSSA-N
MW273.42 g/mol
LogP4.63
Rot. Bonds5

About N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine

N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine (PubChem CID 106652417) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine
PubChem CID106652417
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC NameN-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)c1cccc(OC)c1
InChIInChI=1S/C18H27NO/c1-3-19-18(15-10-7-5-4-6-8-11-15)16-12-9-13-17(14-16)20-2/h9-10,12-14,18-19H,3-8,11H2,1-2H3/b15-10+
InChIKeyGHOOWGYRQXMUIE-XNTDXEJSSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.63
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-[cyclohexen-1-yl-[3-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 63506625
N-[(3-methoxyphenyl)-(3-methylphenyl)methyl]ethanamine
CID 60797781
N-[cyclopenten-1-yl(phenyl)methyl]ethanamine
CID 62077860
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
N-[(3,5-dibromophenyl)-(3-methoxyphenyl)methyl]ethanamine
CID 107973557
N-[(4-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 113396706
N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 81471701
N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106654741
N-[[(1E)-cycloocten-1-yl]-(6-methoxypyridazin-3-yl)methyl]ethanamine
CID 106654823
N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656814
N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106657198
N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 62079043

Frequently Asked Questions

What is the IUPAC name of N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine (CID 106652417) is N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine is CCNC(/C1=C/CCCCCC1)c1cccc(OC)c1.
What is the InChIKey of N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is GHOOWGYRQXMUIE-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H27NO/c1-3-19-18(15-10-7-5-4-6-8-11-15)16-12-9-13-17(14-16)20-2/h9-10,12-14,18-19H,3-8,11H2,1-2H3/b15-10+.
What are the key properties of N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine?
N-[[(1E)-cycloocten-1-yl]-(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 273.42 g/mol, XLogP of 4.63, 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]-(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 106652417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).