1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine

C19H23NO — CID 66419882

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine
SMILESCCOCc1ccccc1CNCC1Cc2ccccc21
InChIInChI=1S/C19H23NO/c1-2-21-14-17-9-4-3-8-16(17)12-20-13-18-11-15-7-5-6-10-19(15)18/h3-10,18,20H,2,11-14H2,1H3
InChIKeyVYFXITFPPZKWQM-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.65
Rot. Bonds7

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine (PubChem CID 66419882) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine
PubChem CID66419882
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine
SMILESCCOCc1ccccc1CNCC1Cc2ccccc21
InChIInChI=1S/C19H23NO/c1-2-21-14-17-9-4-3-8-16(17)12-20-13-18-11-15-7-5-6-10-19(15)18/h3-10,18,20H,2,11-14H2,1H3
InChIKeyVYFXITFPPZKWQM-UHFFFAOYSA-N
XLogP3.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 60817584
methyl 2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]benzoate
CID 60817429
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 60816794
2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol
CID 112554699
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-diethoxyethanamine
CID 81093918
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-ethylfuran-2-yl)methyl]methanamine
CID 62346347
N-[(2-ethylphenyl)methyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 64681155
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-propoxypropan-1-amine
CID 82940467
N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
CID 62698294
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 60815542
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 60816926

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine (CID 66419882) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine is CCOCc1ccccc1CNCC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine?
The InChIKey is VYFXITFPPZKWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-2-21-14-17-9-4-3-8-16(17)12-20-13-18-11-15-7-5-6-10-19(15)18/h3-10,18,20H,2,11-14H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine has a molecular weight of 281.40 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[2-(ethoxymethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 66419882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).