2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine

C28H31NO2 — CID 156789656

IUPAC2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine
SMILESCOC1=C2C=CC(c3ccccc3)=C1C2Oc1ccc2c(c1)CCC(CCN(C)C)C2
InChIInChI=1S/C28H31NO2/c1-29(2)16-15-19-9-10-22-18-23(12-11-21(22)17-19)31-28-25-14-13-24(26(28)27(25)30-3)20-7-5-4-6-8-20/h4-8,11-14,18-19,28H,9-10,15-17H2,1-3H3
InChIKeyOWUNCBQHIPKEIV-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.43
Rot. Bonds7

About 2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine

2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine (PubChem CID 156789656) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine
PubChem CID156789656
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine
SMILESCOC1=C2C=CC(c3ccccc3)=C1C2Oc1ccc2c(c1)CCC(CCN(C)C)C2
InChIInChI=1S/C28H31NO2/c1-29(2)16-15-19-9-10-22-18-23(12-11-21(22)17-19)31-28-25-14-13-24(26(28)27(25)30-3)20-7-5-4-6-8-20/h4-8,11-14,18-19,28H,9-10,15-17H2,1-3H3
InChIKeyOWUNCBQHIPKEIV-UHFFFAOYSA-N
XLogP5.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

N-[[6-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-propylpropan-1-amine
CID 165176534
N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride
CID 18361575
[3-[4-[[6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]phenyl]phenyl]methanol
CID 59091076
N,N-dimethyl-4-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]butan-1-amine
CID 18361489
N,N-dimethyl-2-[6-[[4-(2,3,4-trimethoxy-6-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanamine;hydrochloride
CID 18361500
7-[2-[[(6R)-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-2,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-1,4-dione;hydrochloride
CID 139878158
2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine
CID 18361484
2-[[(2R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]phenol
CID 124560099
(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 15718592
2-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine
CID 68808496
hydroxy-dimethyl-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]azanium
CID 91416199
[6-[[4-(2-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
CID 20700046

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine (CID 156789656) is 2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine is COC1=C2C=CC(c3ccccc3)=C1C2Oc1ccc2c(c1)CCC(CCN(C)C)C2.
What is the InChIKey of 2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine?
The InChIKey is OWUNCBQHIPKEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-29(2)16-15-19-9-10-22-18-23(12-11-21(22)17-19)31-28-25-14-13-24(26(28)27(25)30-3)20-7-5-4-6-8-20/h4-8,11-14,18-19,28H,9-10,15-17H2,1-3H3.
What are the key properties of 2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine?
2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine has a molecular weight of 413.56 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(7-methoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 156789656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).