2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine

C29H35NO3 — CID 118379019

IUPAC2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine
SMILESCOc1ccc(-c2ccc(COC3c4ccccc4CCC3CCN(C)C)cc2)cc1OC
InChIInChI=1S/C29H35NO3/c1-30(2)18-17-24-14-13-23-7-5-6-8-26(23)29(24)33-20-21-9-11-22(12-10-21)25-15-16-27(31-3)28(19-25)32-4/h5-12,15-16,19,24,29H,13-14,17-18,20H2,1-4H3
InChIKeyBQMHNSAWOWZEJB-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.14
Rot. Bonds9

About 2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine

2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine (PubChem CID 118379019) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine
PubChem CID118379019
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine
SMILESCOc1ccc(-c2ccc(COC3c4ccccc4CCC3CCN(C)C)cc2)cc1OC
InChIInChI=1S/C29H35NO3/c1-30(2)18-17-24-14-13-23-7-5-6-8-26(23)29(24)33-20-21-9-11-22(12-10-21)25-15-16-27(31-3)28(19-25)32-4/h5-12,15-16,19,24,29H,13-14,17-18,20H2,1-4H3
InChIKeyBQMHNSAWOWZEJB-UHFFFAOYSA-N
XLogP6.14
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine (CID 118379019) is 2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine is COc1ccc(-c2ccc(COC3c4ccccc4CCC3CCN(C)C)cc2)cc1OC.
What is the InChIKey of 2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine?
The InChIKey is BQMHNSAWOWZEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-30(2)18-17-24-14-13-23-7-5-6-8-26(23)29(24)33-20-21-9-11-22(12-10-21)25-15-16-27(31-3)28(19-25)32-4/h5-12,15-16,19,24,29H,13-14,17-18,20H2,1-4H3.
What are the key properties of 2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine?
2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine has a molecular weight of 445.60 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(3,4-dimethoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 118379019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).