N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine

C31H39N3O — CID 139527788

IUPACN-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine
SMILESCNCCC(Oc1ccccc1CCN1CCC2(CC1)NCCc1ccccc12)c1ccccc1
InChIInChI=1S/C31H39N3O/c1-32-20-16-30(26-10-3-2-4-11-26)35-29-14-8-6-12-27(29)17-22-34-23-18-31(19-24-34)28-13-7-5-9-25(28)15-21-33-31/h2-14,30,32-33H,15-24H2,1H3
InChIKeyLEHGIAUECKRDIJ-UHFFFAOYSA-N
MW469.67 g/mol
LogP5.10
Rot. Bonds9

About N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine

N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine (PubChem CID 139527788) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine
PubChem CID139527788
Molecular FormulaC31H39N3O
Molecular Weight469.67 g/mol
Exact Mass469.31
IUPAC NameN-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine
SMILESCNCCC(Oc1ccccc1CCN1CCC2(CC1)NCCc1ccccc12)c1ccccc1
InChIInChI=1S/C31H39N3O/c1-32-20-16-30(26-10-3-2-4-11-26)35-29-14-8-6-12-27(29)17-22-34-23-18-31(19-24-34)28-13-7-5-9-25(28)15-21-33-31/h2-14,30,32-33H,15-24H2,1H3
InChIKeyLEHGIAUECKRDIJ-UHFFFAOYSA-N
XLogP5.10
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine
CID 139527679
N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527680
N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029
1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol
CID 139527778
3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)aniline
CID 121359825
bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 67629133
(3S)-3-(2,3-dihydro-1H-inden-4-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 146397496
N-[[2-[3-(methylamino)-1-phenylpropoxy]phenyl]methyl]aniline
CID 138738140
N-methyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 12807459
(3S)-3-(2,3-dihydro-1H-inden-4-yloxy)-N-methyl-3-phenylpropan-1-amine;sulfane
CID 165109071
3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine
CID 153396724
4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 139518653

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine?
The IUPAC name of N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine (CID 139527788) is N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine.
What is the SMILES notation for N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine?
The canonical SMILES for N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine is CNCCC(Oc1ccccc1CCN1CCC2(CC1)NCCc1ccccc12)c1ccccc1.
What is the InChIKey of N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine?
The InChIKey is LEHGIAUECKRDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O/c1-32-20-16-30(26-10-3-2-4-11-26)35-29-14-8-6-12-27(29)17-22-34-23-18-31(19-24-34)28-13-7-5-9-25(28)15-21-33-31/h2-14,30,32-33H,15-24H2,1H3.
What are the key properties of N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine?
N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine has a molecular weight of 469.67 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 139527788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).