1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine

C17H19NO — CID 64984484

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(CC(N)C2Cc3ccccc32)c1
InChIInChI=1S/C17H19NO/c1-19-14-7-4-5-12(9-14)10-17(18)16-11-13-6-2-3-8-15(13)16/h2-9,16-17H,10-11,18H2,1H3
InChIKeyYTEGXNPITLAJOJ-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.90
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine (PubChem CID 64984484) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine
PubChem CID64984484
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(CC(N)C2Cc3ccccc32)c1
InChIInChI=1S/C17H19NO/c1-19-14-7-4-5-12(9-14)10-17(18)16-11-13-6-2-3-8-15(13)16/h2-9,16-17H,10-11,18H2,1H3
InChIKeyYTEGXNPITLAJOJ-UHFFFAOYSA-N
XLogP2.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methoxyphenyl)methanamine
CID 64984334
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine
CID 64983999
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 103040066
1-(4,4-dimethylcyclohexyl)-2-(3-methoxyphenyl)ethanamine
CID 65391804
(2S)-2-amino-3-(3-methoxyphenyl)propan-1-ol
CID 28804581
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
2-(3-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanamine
CID 115840738
4-(3-methoxyphenyl)-3-methylbutan-2-amine
CID 60995099
2-(2-bromo-5-methoxyphenyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 65410340
1-(1,4-dioxan-2-yl)-2-(3-methoxyphenyl)ethanamine
CID 65352870
1-(2,3-dihydro-1-benzothiophen-3-yl)-3-(3-methoxyphenyl)propan-2-amine
CID 79218161
1-(2,3-dihydro-1H-inden-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 65405905

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine (CID 64984484) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine is COc1cccc(CC(N)C2Cc3ccccc32)c1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine?
The InChIKey is YTEGXNPITLAJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-19-14-7-4-5-12(9-14)10-17(18)16-11-13-6-2-3-8-15(13)16/h2-9,16-17H,10-11,18H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine has a molecular weight of 253.35 g/mol, XLogP of 2.90, 4 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)-2-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 64984484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).