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

C17H18BrN — CID 105003683

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine
SMILESCc1ccc(C(N)CC2Cc3ccccc32)c(Br)c1
InChIInChI=1S/C17H18BrN/c1-11-6-7-15(16(18)8-11)17(19)10-13-9-12-4-2-3-5-14(12)13/h2-8,13,17H,9-10,19H2,1H3
InChIKeyALKWICYRYGFNPZ-UHFFFAOYSA-N
MW316.24 g/mol
LogP4.49
Rot. Bonds3

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine (PubChem CID 105003683) has the molecular formula C17H18BrN and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine
PubChem CID105003683
Molecular FormulaC17H18BrN
Molecular Weight316.24 g/mol
Exact Mass315.06
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine
SMILESCc1ccc(C(N)CC2Cc3ccccc32)c(Br)c1
InChIInChI=1S/C17H18BrN/c1-11-6-7-15(16(18)8-11)17(19)10-13-9-12-4-2-3-5-14(12)13/h2-8,13,17H,9-10,19H2,1H3
InChIKeyALKWICYRYGFNPZ-UHFFFAOYSA-N
XLogP4.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine
CID 107946236
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine
CID 105003481
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine
CID 106858037
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-trienyl)-1-(2,4-dimethylphenyl)ethyl]hydrazine
CID 105319301
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-naphthalen-1-ylethanamine
CID 66418810
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanamine
CID 113455191
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine
CID 114886837
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105003700
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 105003464
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105003660
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline
CID 82757471

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine (CID 105003683) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine is Cc1ccc(C(N)CC2Cc3ccccc32)c(Br)c1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine?
The InChIKey is ALKWICYRYGFNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN/c1-11-6-7-15(16(18)8-11)17(19)10-13-9-12-4-2-3-5-14(12)13/h2-8,13,17H,9-10,19H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine has a molecular weight of 316.24 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine is sourced from PubChem (CID 105003683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).