N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine

C25H33F2NO3 — CID 70363619

IUPACN-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine
SMILESCOc1cc2c(cc1OC)CC(CCCN(C)CCc1ccc(OC(F)F)cc1)CC2
InChIInChI=1S/C25H33F2NO3/c1-28(14-12-18-7-10-22(11-8-18)31-25(26)27)13-4-5-19-6-9-20-16-23(29-2)24(30-3)17-21(20)15-19/h7-8,10-11,16-17,19,25H,4-6,9,12-15H2,1-3H3
InChIKeyXTADIFWDHSRABA-UHFFFAOYSA-N
MW433.54 g/mol
LogP5.36
Rot. Bonds11

About N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine (PubChem CID 70363619) has the molecular formula C25H33F2NO3 and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine
PubChem CID70363619
Molecular FormulaC25H33F2NO3
Molecular Weight433.54 g/mol
Exact Mass433.24
IUPAC NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine
SMILESCOc1cc2c(cc1OC)CC(CCCN(C)CCc1ccc(OC(F)F)cc1)CC2
InChIInChI=1S/C25H33F2NO3/c1-28(14-12-18-7-10-22(11-8-18)31-25(26)27)13-4-5-19-6-9-20-16-23(29-2)24(30-3)17-21(20)15-19/h7-8,10-11,16-17,19,25H,4-6,9,12-15H2,1-3H3
InChIKeyXTADIFWDHSRABA-UHFFFAOYSA-N
XLogP5.36
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methyl-N-[2-(4-phenylmethoxyphenyl)ethyl]propan-1-amine;hydrochloride
CID 70363973
N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride
CID 158498374
7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 13092514
5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydro-1H-inden-1-ol
CID 70363647
5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one
CID 70363847
(7R)-7-butyl-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 143278538
2-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70363586
5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2,3-trimethoxybenzene
CID 137454177
1-(difluoromethoxy)-4-[2-(4-methoxyphenyl)ethyl]benzene
CID 19436013
methyl 3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate
CID 70363837
6-(4,5-dimethylhexyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 59125895
4-amino-N-[4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]phenyl]thiophene-3-carboxamide
CID 20646936

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine?
The IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine (CID 70363619) is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine?
The canonical SMILES for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine is COc1cc2c(cc1OC)CC(CCCN(C)CCc1ccc(OC(F)F)cc1)CC2.
What is the InChIKey of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine?
The InChIKey is XTADIFWDHSRABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2NO3/c1-28(14-12-18-7-10-22(11-8-18)31-25(26)27)13-4-5-19-6-9-20-16-23(29-2)24(30-3)17-21(20)15-19/h7-8,10-11,16-17,19,25H,4-6,9,12-15H2,1-3H3.
What are the key properties of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine?
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine has a molecular weight of 433.54 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 70363619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).