1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine

C19H27NO — CID 106656386

IUPAC1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
SMILESCNC(/C1=C/CCCCCC1)C1OCCc2ccccc21
InChIInChI=1S/C19H27NO/c1-20-18(16-10-5-3-2-4-6-11-16)19-17-12-8-7-9-15(17)13-14-21-19/h7-10,12,18-20H,2-6,11,13-14H2,1H3/b16-10+
InChIKeyABJPFHMXCQLGFX-MHWRWJLKSA-N
MW285.43 g/mol
LogP4.17
Rot. Bonds3

About 1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine

1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine (PubChem CID 106656386) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
PubChem CID106656386
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
SMILESCNC(/C1=C/CCCCCC1)C1OCCc2ccccc21
InChIInChI=1S/C19H27NO/c1-20-18(16-10-5-3-2-4-6-11-16)19-17-12-8-7-9-15(17)13-14-21-19/h7-10,12,18-20H,2-6,11,13-14H2,1H3/b16-10+
InChIKeyABJPFHMXCQLGFX-MHWRWJLKSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.17
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

1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-phenylmethanamine
CID 105083589
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
CID 66396114
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(2-methylphenyl)methanamine
CID 105094435
1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105173580
1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105189671
1-(cycloocten-1-yl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 106653223
1-(3,4-dihydro-1H-isochromen-1-yl)-N,2-dimethylbutan-1-amine
CID 105170411
cyclohexyl(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 105100583
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 105103456
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105182833
1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine
CID 105162904
[3,4-dihydro-1H-isochromen-1-yl-(2,5-dimethylphenyl)methyl]hydrazine
CID 105292632

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
The IUPAC name of 1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine (CID 106656386) is 1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine.
What is the SMILES notation for 1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
The canonical SMILES for 1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine is CNC(/C1=C/CCCCCC1)C1OCCc2ccccc21.
What is the InChIKey of 1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
The InChIKey is ABJPFHMXCQLGFX-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H27NO/c1-20-18(16-10-5-3-2-4-6-11-16)19-17-12-8-7-9-15(17)13-14-21-19/h7-10,12,18-20H,2-6,11,13-14H2,1H3/b16-10+.
What are the key properties of 1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine has a molecular weight of 285.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine is sourced from PubChem (CID 106656386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).