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

C29H35N3O — CID 139527679

IUPACN-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine
SMILESCNCCC(Oc1ccccc1N1CCC2(CC1)NCCc1ccccc12)c1ccccc1
InChIInChI=1S/C29H35N3O/c1-30-19-16-27(24-10-3-2-4-11-24)33-28-14-8-7-13-26(28)32-21-17-29(18-22-32)25-12-6-5-9-23(25)15-20-31-29/h2-14,27,30-31H,15-22H2,1H3
InChIKeyHPOXNHSUIZBGDG-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.06
Rot. Bonds7

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

N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine (PubChem CID 139527679) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine
PubChem CID139527679
Molecular FormulaC29H35N3O
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC NameN-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine
SMILESCNCCC(Oc1ccccc1N1CCC2(CC1)NCCc1ccccc12)c1ccccc1
InChIInChI=1S/C29H35N3O/c1-30-19-16-27(24-10-3-2-4-11-24)33-28-14-8-7-13-26(28)32-21-17-29(18-22-32)25-12-6-5-9-23(25)15-20-31-29/h2-14,27,30-31H,15-22H2,1H3
InChIKeyHPOXNHSUIZBGDG-UHFFFAOYSA-N
XLogP5.06
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine
CID 139527788
1'-[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-6-ol
CID 139527778
N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527677
3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine
CID 139518610
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
(3S)-3-(2,3-dihydro-1H-inden-4-yloxy)-N-methyl-3-phenylpropan-1-amine;sulfane
CID 165109071
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
N-methyl-3-phenyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 12807459
(3R)-N-methyl-3-phenyl-3-(2-propylsulfanylphenoxy)propan-1-amine
CID 11175584
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine?
The IUPAC name of N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine (CID 139527679) is N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine.
What is the SMILES notation for N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine?
The canonical SMILES for N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine is CNCCC(Oc1ccccc1N1CCC2(CC1)NCCc1ccccc12)c1ccccc1.
What is the InChIKey of N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine?
The InChIKey is HPOXNHSUIZBGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O/c1-30-19-16-27(24-10-3-2-4-11-24)33-28-14-8-7-13-26(28)32-21-17-29(18-22-32)25-12-6-5-9-23(25)15-20-31-29/h2-14,27,30-31H,15-22H2,1H3.
What are the key properties of N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine?
N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine has a molecular weight of 441.62 g/mol, XLogP of 5.06, 7 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-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine is sourced from PubChem (CID 139527679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).