bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol

C53H72N6O4 — CID 162145026

IUPACbis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol
SMILESCN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)CCO)cc2)cc1.CN(CCO)c1ccccc1.CO
InChIInChI=1S/C26H33N3O.C17H22N2O.C9H13NO.CH4O/c1-27(2)23-12-6-20(7-13-23)26(21-8-14-24(15-9-21)28(3)4)22-10-16-25(17-11-22)29(5)18-19-30;1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4;1-10(7-8-11)9-5-3-2-4-6-9;1-2/h6-17,26,30H,18-19H2,1-5H3;5-12,17,20H,1-4H3;2-6,11H,7-8H2,1H3;2H,1H3
InChIKeyZKLAFLVPXIJTCT-UHFFFAOYSA-N
MW857.20 g/mol
LogP8.05
Rot. Bonds15

About bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol

bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol (PubChem CID 162145026) has the molecular formula C53H72N6O4 and a molecular weight of 857.20 g/mol. Its IUPAC name is bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol.

Molecular Properties

Compound Namebis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol
PubChem CID162145026
Molecular FormulaC53H72N6O4
Molecular Weight857.20 g/mol
Exact Mass856.56
IUPAC Namebis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol
SMILESCN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)CCO)cc2)cc1.CN(CCO)c1ccccc1.CO
InChIInChI=1S/C26H33N3O.C17H22N2O.C9H13NO.CH4O/c1-27(2)23-12-6-20(7-13-23)26(21-8-14-24(15-9-21)28(3)4)22-10-16-25(17-11-22)29(5)18-19-30;1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4;1-10(7-8-11)9-5-3-2-4-6-9;1-2/h6-17,26,30H,18-19H2,1-5H3;5-12,17,20H,1-4H3;2-6,11H,7-8H2,1H3;2H,1H3
InChIKeyZKLAFLVPXIJTCT-UHFFFAOYSA-N
XLogP8.05
TPSA100.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.20
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol?
The IUPAC name of bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol (CID 162145026) is bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol.
What is the SMILES notation for bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol?
The canonical SMILES for bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol is CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)CCO)cc2)cc1.CN(CCO)c1ccccc1.CO.
What is the InChIKey of bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol?
The InChIKey is ZKLAFLVPXIJTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O.C17H22N2O.C9H13NO.CH4O/c1-27(2)23-12-6-20(7-13-23)26(21-8-14-24(15-9-21)28(3)4)22-10-16-25(17-11-22)29(5)18-19-30;1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4;1-10(7-8-11)9-5-3-2-4-6-9;1-2/h6-17,26,30H,18-19H2,1-5H3;5-12,17,20H,1-4H3;2-6,11H,7-8H2,1H3;2H,1H3.
What are the key properties of bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol?
bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol has a molecular weight of 857.20 g/mol, XLogP of 8.05, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(dimethylamino)phenyl]methanol;2-[4-[bis[4-(dimethylamino)phenyl]methyl]-N-methylanilino]ethanol;methanol;2-(N-methylanilino)ethanol is sourced from PubChem (CID 162145026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).