N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid

C23H38F3N3O2 — CID 44536490

IUPACN-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2ccc(CN(C)C)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H37N3.C2HF3O2/c1-4-5-6-7-14-24-15-12-21(13-16-24)22-17-19-8-10-20(11-9-19)18-23(2)3;3-2(4,5)1(6)7/h8-11,21-22H,4-7,12-18H2,1-3H3;(H,6,7)
InChIKeyWOFMIXGPGJAZCL-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.52
Rot. Bonds10

About N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid

N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536490) has the molecular formula C23H38F3N3O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536490
Molecular FormulaC23H38F3N3O2
Molecular Weight445.57 g/mol
Exact Mass445.29
IUPAC NameN-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1CCC(NCc2ccc(CN(C)C)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H37N3.C2HF3O2/c1-4-5-6-7-14-24-15-12-21(13-16-24)22-17-19-8-10-20(11-9-19)18-23(2)3;3-2(4,5)1(6)7/h8-11,21-22H,4-7,12-18H2,1-3H3;(H,6,7)
InChIKeyWOFMIXGPGJAZCL-UHFFFAOYSA-N
XLogP4.52
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411227
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411448
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411450
(E)-but-2-enedioic acid;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpiperidin-4-amine
CID 44411509
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 9867349
(E)-but-2-enedioic acid;N-pentan-3-yl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411167
(E)-but-2-enedioic acid;N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411169
(E)-but-2-enedioic acid;N-(2-ethylbutyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411176
(E)-but-2-enedioic acid;N-[(3-fluorophenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411178
(E)-but-2-enedioic acid;N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411184
(E)-but-2-enedioic acid;N-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411214
(E)-but-2-enedioic acid;N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411216

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536490) is N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid is CCCCCCN1CCC(NCc2ccc(CN(C)C)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WOFMIXGPGJAZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3.C2HF3O2/c1-4-5-6-7-14-24-15-12-21(13-16-24)22-17-19-8-10-20(11-9-19)18-23(2)3;3-2(4,5)1(6)7/h8-11,21-22H,4-7,12-18H2,1-3H3;(H,6,7).
What are the key properties of N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 445.57 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-hexylpiperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).