1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine

C19H23NO — CID 103433551

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine
SMILESCNC(c1ccc(C)c(C)c1OC)C1Cc2ccccc21
InChIInChI=1S/C19H23NO/c1-12-9-10-16(19(21-4)13(12)2)18(20-3)17-11-14-7-5-6-8-15(14)17/h5-10,17-18,20H,11H2,1-4H3
InChIKeyCOULTVLNBWTWKW-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.91
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine (PubChem CID 103433551) 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)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine
PubChem CID103433551
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine
SMILESCNC(c1ccc(C)c(C)c1OC)C1Cc2ccccc21
InChIInChI=1S/C19H23NO/c1-12-9-10-16(19(21-4)13(12)2)18(20-3)17-11-14-7-5-6-8-15(14)17/h5-10,17-18,20H,11H2,1-4H3
InChIKeyCOULTVLNBWTWKW-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine (CID 103433551) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine is CNC(c1ccc(C)c(C)c1OC)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine?
The InChIKey is COULTVLNBWTWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-12-9-10-16(19(21-4)13(12)2)18(20-3)17-11-14-7-5-6-8-15(14)17/h5-10,17-18,20H,11H2,1-4H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine has a molecular weight of 281.40 g/mol, XLogP of 3.91, 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)-1-(2-methoxy-3,4-dimethylphenyl)-N-methylmethanamine is sourced from PubChem (CID 103433551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).