N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O5 — CID 134364405

IUPACN-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCNCC1CCN(C2Cc3ccccc3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-21-11-8-19-14-15-6-9-20(10-7-15)18-12-16-4-2-3-5-17(16)13-18;2*3-2(4,5)1(6)7/h2-5,15,18-19H,6-14H2,1H3;2*(H,6,7)
InChIKeyVTTPGUQHHDNZNP-UHFFFAOYSA-N
MW516.48 g/mol
LogP3.37
Rot. Bonds6

About N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)

N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 134364405) has the molecular formula C22H30F6N2O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID134364405
Molecular FormulaC22H30F6N2O5
Molecular Weight516.48 g/mol
Exact Mass516.21
IUPAC NameN-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCNCC1CCN(C2Cc3ccccc3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-21-11-8-19-14-15-6-9-20(10-7-15)18-12-16-4-2-3-5-17(16)13-18;2*3-2(4,5)1(6)7/h2-5,15,18-19H,6-14H2,1H3;2*(H,6,7)
InChIKeyVTTPGUQHHDNZNP-UHFFFAOYSA-N
XLogP3.37
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 118744861
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine bis(2,2,2-trifluoroacetate)
CID 89188766
(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 90156559
1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 122573461
1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-methoxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 122573470
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-2-methoxyethanamine;2,2,2-trifluoroacetic acid
CID 134364394
Spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;bis(2,2,2-trifluoroacetic acid)
CID 139512147
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine;tris(2,2,2-trifluoroacetic acid)
CID 161708785
1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(2-methoxyethyl)piperazine;2,2,2-trifluoroacetic acid
CID 154887046
N-[1'-(2-methoxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 155856916
N-[1'-(2-methoxyethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155857323
2-methoxy-N-(1'-prop-2-enylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155857358

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) (CID 134364405) is N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) is COCCNCC1CCN(C2Cc3ccccc3C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VTTPGUQHHDNZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.2C2HF3O2/c1-21-11-8-19-14-15-6-9-20(10-7-15)18-12-16-4-2-3-5-17(16)13-18;2*3-2(4,5)1(6)7/h2-5,15,18-19H,6-14H2,1H3;2*(H,6,7).
What are the key properties of N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid)?
N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl]-2-methoxyethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 134364405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).