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

C17H18ClNO — CID 105003464

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
SMILESCOc1ccc(Cl)cc1C(N)CC1Cc2ccccc21
InChIInChI=1S/C17H18ClNO/c1-20-17-7-6-13(18)10-15(17)16(19)9-12-8-11-4-2-3-5-14(11)12/h2-7,10,12,16H,8-9,19H2,1H3
InChIKeyLDUIXKGNBRZNLH-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.08
Rot. Bonds4

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine (PubChem CID 105003464) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
PubChem CID105003464
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
SMILESCOc1ccc(Cl)cc1C(N)CC1Cc2ccccc21
InChIInChI=1S/C17H18ClNO/c1-20-17-7-6-13(18)10-15(17)16(19)9-12-8-11-4-2-3-5-14(11)12/h2-7,10,12,16H,8-9,19H2,1H3
InChIKeyLDUIXKGNBRZNLH-UHFFFAOYSA-N
XLogP4.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine with MolForge

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol
CID 115816661
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 105003671
(1S)-1-(5-chloro-2-methoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234667
2-chloro-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 116937510
(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methanamine
CID 55116277
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-naphthalen-1-ylethanamine
CID 66418810
(1R)-1-(5-chloro-2-methoxyphenyl)propan-1-amine;hydrochloride
CID 171215023
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491836
(2S)-2-amino-2-(5-chloro-2-methoxyphenyl)ethanol;hydrochloride
CID 171215057
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine
CID 105003683
3-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutan-1-amine
CID 116937310
(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171215027

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine (CID 105003464) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine is COc1ccc(Cl)cc1C(N)CC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine?
The InChIKey is LDUIXKGNBRZNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-20-17-7-6-13(18)10-15(17)16(19)9-12-8-11-4-2-3-5-14(11)12/h2-7,10,12,16H,8-9,19H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine has a molecular weight of 287.79 g/mol, XLogP of 4.08, 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-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine is sourced from PubChem (CID 105003464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).