4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine

C109H118F4N12O4S — CID 158309188

IUPAC4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine
SMILESCC(c1ccccc1)N(Cc1ccc(N(C)C)cc1)Cc1ccc(N(C)C)cc1.CN(C)c1ccc(CN(Cc2ccccc2)Cc2ccc(N(C)C)cc2)cc1.Fc1ccc(CN(Cc2ccc(F)cc2)Cc2nccs2)cc1.Fc1ccc(CN(Cc2ccncc2)Cc2ccc(F)cc2)cc1.Oc1ccc(O)c(CN(Cc2ccncc2)Cc2cc(O)ccc2O)c1
InChIInChI=1S/C26H33N3.C25H31N3.C20H18F2N2.C20H20N2O4.C18H16F2N2S/c1-21(24-9-7-6-8-10-24)29(19-22-11-15-25(16-12-22)27(2)3)20-23-13-17-26(18-14-23)28(4)5;1-26(2)24-14-10-22(11-15-24)19-28(18-21-8-6-5-7-9-21)20-23-12-16-25(17-13-23)27(3)4;21-19-5-1-16(2-6-19)13-24(15-18-9-11-23-12-10-18)14-17-3-7-20(22)8-4-17;23-17-1-3-19(25)15(9-17)12-22(11-14-5-7-21-8-6-14)13-16-10-18(24)2-4-20(16)26;19-16-5-1-14(2-6-16)11-22(13-18-21-9-10-23-18)12-15-3-7-17(20)8-4-15/h6-18,21H,19-20H2,1-5H3;5-17H,18-20H2,1-4H3;1-12H,13-15H2;1-10,23-26H,11-13H2;1-10H,11-13H2
InChIKeyGNLSVLAUHADFDL-UHFFFAOYSA-N
MW1768.28 g/mol
LogP22.90
Rot. Bonds34

About 4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine

4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine (PubChem CID 158309188) has the molecular formula C109H118F4N12O4S and a molecular weight of 1768.28 g/mol. Its IUPAC name is 4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine.

Molecular Properties

Compound Name4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine
PubChem CID158309188
Molecular FormulaC109H118F4N12O4S
Molecular Weight1768.28 g/mol
Exact Mass1766.91
IUPAC Name4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine
SMILESCC(c1ccccc1)N(Cc1ccc(N(C)C)cc1)Cc1ccc(N(C)C)cc1.CN(C)c1ccc(CN(Cc2ccccc2)Cc2ccc(N(C)C)cc2)cc1.Fc1ccc(CN(Cc2ccc(F)cc2)Cc2nccs2)cc1.Fc1ccc(CN(Cc2ccncc2)Cc2ccc(F)cc2)cc1.Oc1ccc(O)c(CN(Cc2ccncc2)Cc2cc(O)ccc2O)c1
InChIInChI=1S/C26H33N3.C25H31N3.C20H18F2N2.C20H20N2O4.C18H16F2N2S/c1-21(24-9-7-6-8-10-24)29(19-22-11-15-25(16-12-22)27(2)3)20-23-13-17-26(18-14-23)28(4)5;1-26(2)24-14-10-22(11-15-24)19-28(18-21-8-6-5-7-9-21)20-23-12-16-25(17-13-23)27(3)4;21-19-5-1-16(2-6-19)13-24(15-18-9-11-23-12-10-18)14-17-3-7-20(22)8-4-17;23-17-1-3-19(25)15(9-17)12-22(11-14-5-7-21-8-6-14)13-16-10-18(24)2-4-20(16)26;19-16-5-1-14(2-6-16)11-22(13-18-21-9-10-23-18)12-15-3-7-17(20)8-4-15/h6-18,21H,19-20H2,1-5H3;5-17H,18-20H2,1-4H3;1-12H,13-15H2;1-10,23-26H,11-13H2;1-10H,11-13H2
InChIKeyGNLSVLAUHADFDL-UHFFFAOYSA-N
XLogP22.90
TPSA148.75 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001768.28
LogP ≤ 522.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
The IUPAC name of 4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine (CID 158309188) is 4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine.
What is the SMILES notation for 4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
The canonical SMILES for 4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine is CC(c1ccccc1)N(Cc1ccc(N(C)C)cc1)Cc1ccc(N(C)C)cc1.CN(C)c1ccc(CN(Cc2ccccc2)Cc2ccc(N(C)C)cc2)cc1.Fc1ccc(CN(Cc2ccc(F)cc2)Cc2nccs2)cc1.Fc1ccc(CN(Cc2ccncc2)Cc2ccc(F)cc2)cc1.Oc1ccc(O)c(CN(Cc2ccncc2)Cc2cc(O)ccc2O)c1.
What is the InChIKey of 4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
The InChIKey is GNLSVLAUHADFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3.C25H31N3.C20H18F2N2.C20H20N2O4.C18H16F2N2S/c1-21(24-9-7-6-8-10-24)29(19-22-11-15-25(16-12-22)27(2)3)20-23-13-17-26(18-14-23)28(4)5;1-26(2)24-14-10-22(11-15-24)19-28(18-21-8-6-5-7-9-21)20-23-12-16-25(17-13-23)27(3)4;21-19-5-1-16(2-6-19)13-24(15-18-9-11-23-12-10-18)14-17-3-7-20(22)8-4-17;23-17-1-3-19(25)15(9-17)12-22(11-14-5-7-21-8-6-14)13-16-10-18(24)2-4-20(16)26;19-16-5-1-14(2-6-16)11-22(13-18-21-9-10-23-18)12-15-3-7-17(20)8-4-15/h6-18,21H,19-20H2,1-5H3;5-17H,18-20H2,1-4H3;1-12H,13-15H2;1-10,23-26H,11-13H2;1-10H,11-13H2.
What are the key properties of 4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine?
4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine has a molecular weight of 1768.28 g/mol, XLogP of 22.90, 34 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-[[4-(dimethylamino)phenyl]methyl]amino]methyl]-N,N-dimethylaniline;2-[[(2,5-dihydroxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]benzene-1,4-diol;4-[[[4-(dimethylamino)phenyl]methyl-(1-phenylethyl)amino]methyl]-N,N-dimethylaniline;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)methanamine;1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine is sourced from PubChem (CID 158309188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).