1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride

C24H38Cl3N3O — CID 3039249

IUPAC1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride
SMILESCN(C)c1ccc(C(O)(CCN2CCCCC2)c2ccc(N(C)C)cc2)cc1.Cl.Cl.Cl
InChIInChI=1S/C24H35N3O.3ClH/c1-25(2)22-12-8-20(9-13-22)24(28,16-19-27-17-6-5-7-18-27)21-10-14-23(15-11-21)26(3)4;;;/h8-15,28H,5-7,16-19H2,1-4H3;3*1H
InChIKeyMCTRKAXTMAZBCG-UHFFFAOYSA-N
MW490.95 g/mol
LogP5.20
Rot. Bonds7

About 1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride

1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride (PubChem CID 3039249) has the molecular formula C24H38Cl3N3O and a molecular weight of 490.95 g/mol. Its IUPAC name is 1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride.

Molecular Properties

Compound Name1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride
PubChem CID3039249
Molecular FormulaC24H38Cl3N3O
Molecular Weight490.95 g/mol
Exact Mass489.21
IUPAC Name1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride
SMILESCN(C)c1ccc(C(O)(CCN2CCCCC2)c2ccc(N(C)C)cc2)cc1.Cl.Cl.Cl
InChIInChI=1S/C24H35N3O.3ClH/c1-25(2)22-12-8-20(9-13-22)24(28,16-19-27-17-6-5-7-18-27)21-10-14-23(15-11-21)26(3)4;;;/h8-15,28H,5-7,16-19H2,1-4H3;3*1H
InChIKeyMCTRKAXTMAZBCG-UHFFFAOYSA-N
XLogP5.20
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride?
The IUPAC name of 1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride (CID 3039249) is 1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride.
What is the SMILES notation for 1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride?
The canonical SMILES for 1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride is CN(C)c1ccc(C(O)(CCN2CCCCC2)c2ccc(N(C)C)cc2)cc1.Cl.Cl.Cl.
What is the InChIKey of 1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride?
The InChIKey is MCTRKAXTMAZBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O.3ClH/c1-25(2)22-12-8-20(9-13-22)24(28,16-19-27-17-6-5-7-18-27)21-10-14-23(15-11-21)26(3)4;;;/h8-15,28H,5-7,16-19H2,1-4H3;3*1H.
What are the key properties of 1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride?
1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride has a molecular weight of 490.95 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[4-(dimethylamino)phenyl]-3-piperidin-1-ylpropan-1-ol;trihydrochloride is sourced from PubChem (CID 3039249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).