7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine

C18H21NO — CID 64984292

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine
SMILESCCCOc1ccc(C(N)C2Cc3ccccc32)cc1
InChIInChI=1S/C18H21NO/c1-2-11-20-15-9-7-13(8-10-15)18(19)17-12-14-5-3-4-6-16(14)17/h3-10,17-18H,2,11-12,19H2,1H3
InChIKeyAYWXIZWFSVODPH-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.82
Rot. Bonds5

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine

7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine (PubChem CID 64984292) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine
PubChem CID64984292
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine
SMILESCCCOc1ccc(C(N)C2Cc3ccccc32)cc1
InChIInChI=1S/C18H21NO/c1-2-11-20-15-9-7-13(8-10-15)18(19)17-12-14-5-3-4-6-16(14)17/h3-10,17-18H,2,11-12,19H2,1H3
InChIKeyAYWXIZWFSVODPH-UHFFFAOYSA-N
XLogP3.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine (CID 64984292) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine is CCCOc1ccc(C(N)C2Cc3ccccc32)cc1.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine?
The InChIKey is AYWXIZWFSVODPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-2-11-20-15-9-7-13(8-10-15)18(19)17-12-14-5-3-4-6-16(14)17/h3-10,17-18H,2,11-12,19H2,1H3.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine has a molecular weight of 267.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-propoxyphenyl)methanamine is sourced from PubChem (CID 64984292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).