2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride

C20H28Cl2F3N3O — CID 86718601

IUPAC2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride
SMILESCC(CN)NCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl.Cl
InChIInChI=1S/C20H26F3N3O.2ClH/c1-12(9-24)25-11-14-7-15(19(2,3)4)8-16(18(14)27)13-5-6-17(26-10-13)20(21,22)23;;/h5-8,10,12,25,27H,9,11,24H2,1-4H3;2*1H
InChIKeyYPUZNPKNXZBDGL-UHFFFAOYSA-N
MW454.36 g/mol
LogP5.05
Rot. Bonds5

About 2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride

2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride (PubChem CID 86718601) has the molecular formula C20H28Cl2F3N3O and a molecular weight of 454.36 g/mol. Its IUPAC name is 2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride
PubChem CID86718601
Molecular FormulaC20H28Cl2F3N3O
Molecular Weight454.36 g/mol
Exact Mass453.16
IUPAC Name2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride
SMILESCC(CN)NCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl.Cl
InChIInChI=1S/C20H26F3N3O.2ClH/c1-12(9-24)25-11-14-7-15(19(2,3)4)8-16(18(14)27)13-5-6-17(26-10-13)20(21,22)23;;/h5-8,10,12,25,27H,9,11,24H2,1-4H3;2*1H
InChIKeyYPUZNPKNXZBDGL-UHFFFAOYSA-N
XLogP5.05
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride?
The IUPAC name of 2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride (CID 86718601) is 2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride.
What is the SMILES notation for 2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride?
The canonical SMILES for 2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride is CC(CN)NCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl.Cl.
What is the InChIKey of 2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride?
The InChIKey is YPUZNPKNXZBDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O.2ClH/c1-12(9-24)25-11-14-7-15(19(2,3)4)8-16(18(14)27)13-5-6-17(26-10-13)20(21,22)23;;/h5-8,10,12,25,27H,9,11,24H2,1-4H3;2*1H.
What are the key properties of 2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride?
2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride has a molecular weight of 454.36 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminopropan-2-ylamino)methyl]-4-tert-butyl-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride is sourced from PubChem (CID 86718601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).