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

C17H18BrNO — CID 66397004

IUPAC2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine
SMILESNCCc1cc(Br)ccc1OCC1Cc2ccccc21
InChIInChI=1S/C17H18BrNO/c18-15-5-6-17(13(10-15)7-8-19)20-11-14-9-12-3-1-2-4-16(12)14/h1-6,10,14H,7-9,11,19H2
InChIKeyMQMIZQLBFLHYQV-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.67
Rot. Bonds5

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

2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine (PubChem CID 66397004) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine.

Molecular Properties

Compound Name2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine
PubChem CID66397004
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine
SMILESNCCc1cc(Br)ccc1OCC1Cc2ccccc21
InChIInChI=1S/C17H18BrNO/c18-15-5-6-17(13(10-15)7-8-19)20-11-14-9-12-3-1-2-4-16(12)14/h1-6,10,14H,7-9,11,19H2
InChIKeyMQMIZQLBFLHYQV-UHFFFAOYSA-N
XLogP3.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-bromo-2-(cyclopropylmethoxy)phenyl]ethanamine
CID 60906211
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromobenzenecarbothioamide
CID 83145829
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanamine
CID 66394870
[5-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine
CID 79223776
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine
CID 66394290
7-[(2-bromo-4-methylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419117
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenol
CID 66417200
7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 104707526
2-(5-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 60905064
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-chlorophenyl]-N-methylmethanamine
CID 66419464
2-[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluorophenyl]ethanamine
CID 107700163
[5-bromo-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methanamine
CID 66348957

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine?
The IUPAC name of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine (CID 66397004) is 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine.
What is the SMILES notation for 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine?
The canonical SMILES for 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine is NCCc1cc(Br)ccc1OCC1Cc2ccccc21.
What is the InChIKey of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine?
The InChIKey is MQMIZQLBFLHYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c18-15-5-6-17(13(10-15)7-8-19)20-11-14-9-12-3-1-2-4-16(12)14/h1-6,10,14H,7-9,11,19H2.
What are the key properties of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine?
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine has a molecular weight of 332.24 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine is sourced from PubChem (CID 66397004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).