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

C17H17Cl2NO — CID 66394290

IUPAC2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine
SMILESNCCc1cc(Cl)cc(Cl)c1OCC1Cc2ccccc21
InChIInChI=1S/C17H17Cl2NO/c18-14-8-12(5-6-20)17(16(19)9-14)21-10-13-7-11-3-1-2-4-15(11)13/h1-4,8-9,13H,5-7,10,20H2
InChIKeySAFOWJGJQQIVAH-UHFFFAOYSA-N
MW322.24 g/mol
LogP4.21
Rot. Bonds5

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

2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine (PubChem CID 66394290) has the molecular formula C17H17Cl2NO and a molecular weight of 322.24 g/mol. Its IUPAC name is 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine.

Molecular Properties

Compound Name2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine
PubChem CID66394290
Molecular FormulaC17H17Cl2NO
Molecular Weight322.24 g/mol
Exact Mass321.07
IUPAC Name2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine
SMILESNCCc1cc(Cl)cc(Cl)c1OCC1Cc2ccccc21
InChIInChI=1S/C17H17Cl2NO/c18-14-8-12(5-6-20)17(16(19)9-14)21-10-13-7-11-3-1-2-4-15(11)13/h1-4,8-9,13H,5-7,10,20H2
InChIKeySAFOWJGJQQIVAH-UHFFFAOYSA-N
XLogP4.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine with MolForge

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid
CID 66418533
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-bromophenyl]ethanamine
CID 66397004
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanamine
CID 66394870
2-[3,5-dichloro-2-(oxolan-3-ylmethoxy)phenyl]ethanamine
CID 54977002
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-chlorophenyl]-N-methylmethanamine
CID 66419464
2-[3,5-dichloro-2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 103049271
[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-difluorophenyl]methanol
CID 79887800
3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79404243
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromophenyl]methanamine
CID 66418101
2-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]ethanamine
CID 60922555
2-[3,5-dichloro-2-(thiophen-2-ylmethoxy)phenyl]ethanamine
CID 54930333
2-[3,5-dichloro-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]ethanamine
CID 79182988

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine?
The IUPAC name of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine (CID 66394290) is 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine.
What is the SMILES notation for 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine?
The canonical SMILES for 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine is NCCc1cc(Cl)cc(Cl)c1OCC1Cc2ccccc21.
What is the InChIKey of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine?
The InChIKey is SAFOWJGJQQIVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c18-14-8-12(5-6-20)17(16(19)9-14)21-10-13-7-11-3-1-2-4-15(11)13/h1-4,8-9,13H,5-7,10,20H2.
What are the key properties of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine?
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorophenyl]ethanamine has a molecular weight of 322.24 g/mol, XLogP of 4.21, 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)-3,5-dichlorophenyl]ethanamine is sourced from PubChem (CID 66394290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).