1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine

C16H16ClN — CID 64983999

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine
SMILESNC(Cc1ccc(Cl)cc1)C1Cc2ccccc21
InChIInChI=1S/C16H16ClN/c17-13-7-5-11(6-8-13)9-16(18)15-10-12-3-1-2-4-14(12)15/h1-8,15-16H,9-10,18H2
InChIKeyRVQGEDNXOBKWCT-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.55
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine (PubChem CID 64983999) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine
PubChem CID64983999
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine
SMILESNC(Cc1ccc(Cl)cc1)C1Cc2ccccc21
InChIInChI=1S/C16H16ClN/c17-13-7-5-11(6-8-13)9-16(18)15-10-12-3-1-2-4-14(12)15/h1-8,15-16H,9-10,18H2
InChIKeyRVQGEDNXOBKWCT-UHFFFAOYSA-N
XLogP3.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine (CID 64983999) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine is NC(Cc1ccc(Cl)cc1)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine?
The InChIKey is RVQGEDNXOBKWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN/c17-13-7-5-11(6-8-13)9-16(18)15-10-12-3-1-2-4-14(12)15/h1-8,15-16H,9-10,18H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine has a molecular weight of 257.76 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 64983999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).