[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine

C16H16BrNO — CID 66418101

IUPAC[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine
SMILESNCc1cccc(Br)c1OCC1Cc2ccccc21
InChIInChI=1S/C16H16BrNO/c17-15-7-3-5-12(9-18)16(15)19-10-13-8-11-4-1-2-6-14(11)13/h1-7,13H,8-10,18H2
InChIKeyBZDSQMSOERGVOA-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.63
Rot. Bonds4

About [2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine

[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine (PubChem CID 66418101) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is [2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine.

Molecular Properties

Compound Name[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine
PubChem CID66418101
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine
SMILESNCc1cccc(Br)c1OCC1Cc2ccccc21
InChIInChI=1S/C16H16BrNO/c17-15-7-3-5-12(9-18)16(15)19-10-13-8-11-4-1-2-6-14(11)13/h1-7,13H,8-10,18H2
InChIKeyBZDSQMSOERGVOA-UHFFFAOYSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine?
The IUPAC name of [2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine (CID 66418101) is [2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine.
What is the SMILES notation for [2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine?
The canonical SMILES for [2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine is NCc1cccc(Br)c1OCC1Cc2ccccc21.
What is the InChIKey of [2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine?
The InChIKey is BZDSQMSOERGVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c17-15-7-3-5-12(9-18)16(15)19-10-13-8-11-4-1-2-6-14(11)13/h1-7,13H,8-10,18H2.
What are the key properties of [2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine?
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine has a molecular weight of 318.21 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine is sourced from PubChem (CID 66418101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).