4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline

C115H160ClF3N12O14S6-6 — CID 157320943

About 4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline

4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline (PubChem CID 157320943) has the molecular formula C115H160ClF3N12O14S6-6 and a molecular weight of 2219.46 g/mol. Its IUPAC name is 4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline.

Molecular Properties

• Compound Name: 4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline
• PubChem CID: 157320943
• Molecular Formula: C115H160ClF3N12O14S6-6
• Molecular Weight: 2219.46 g/mol
• Exact Mass: 2217.02
• IUPAC Name: 4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline
• SMILES: CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)c1ccc(NCc2ccc(N)cc2)cc1.CC(C)c1ccc(NCc2ccc(N)cc2)cc1.CCC(C)c1ccc(NCc2ccc(N)cc2)cc1.COc1ccc(NCc2ccc(N)cc2)cc1.Nc1ccc(CNc2ccc(Cl)cc2)cc1.Nc1ccc(CNc2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/2C17H22N2.C16H20N2.C14H13F3N2O.C14H16N2O.C13H13ClN2.6C4H10O2S/c1-17(2,3)14-6-10-16(11-7-14)19-12-13-4-8-15(18)9-5-13;1-3-13(2)15-6-10-17(11-7-15)19-12-14-4-8-16(18)9-5-14;1-12(2)14-5-9-16(10-6-14)18-11-13-3-7-15(17)8-4-13;15-14(16,17)20-13-7-5-12(6-8-13)19-9-10-1-3-11(18)4-2-10;1-17-14-8-6-13(7-9-14)16-10-11-2-4-12(15)5-3-11;14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10;6*1-4(2,3)7(5)6/h4-11,19H,12,18H2,1-3H3;4-11,13,19H,3,12,18H2,1-2H3;3-10,12,18H,11,17H2,1-2H3;1-8,19H,9,18H2;2-9,16H,10,15H2,1H3;1-8,16H,9,15H2;6*1-3H3,(H,5,6)/p-6
• InChIKey: BNXPOBKLZNFPPA-UHFFFAOYSA-H
• XLogP: 26.76
• TPSA: 487.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2219.46
LogP ≤ 5	26.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline?

The IUPAC name of 4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline (CID 157320943) is 4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline.

What is the SMILES notation for 4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline?

The canonical SMILES for 4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline is CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)c1ccc(NCc2ccc(N)cc2)cc1.CC(C)c1ccc(NCc2ccc(N)cc2)cc1.CCC(C)c1ccc(NCc2ccc(N)cc2)cc1.COc1ccc(NCc2ccc(N)cc2)cc1.Nc1ccc(CNc2ccc(Cl)cc2)cc1.Nc1ccc(CNc2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of 4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline?

The InChIKey is BNXPOBKLZNFPPA-UHFFFAOYSA-H. The full InChI is InChI=1S/2C17H22N2.C16H20N2.C14H13F3N2O.C14H16N2O.C13H13ClN2.6C4H10O2S/c1-17(2,3)14-6-10-16(11-7-14)19-12-13-4-8-15(18)9-5-13;1-3-13(2)15-6-10-17(11-7-15)19-12-14-4-8-16(18)9-5-14;1-12(2)14-5-9-16(10-6-14)18-11-13-3-7-15(17)8-4-13;15-14(16,17)20-13-7-5-12(6-8-13)19-9-10-1-3-11(18)4-2-10;1-17-14-8-6-13(7-9-14)16-10-11-2-4-12(15)5-3-11;14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10;6*1-4(2,3)7(5)6/h4-11,19H,12,18H2,1-3H3;4-11,13,19H,3,12,18H2,1-2H3;3-10,12,18H,11,17H2,1-2H3;1-8,19H,9,18H2;2-9,16H,10,15H2,1H3;1-8,16H,9,15H2;6*1-3H3,(H,5,6)/p-6.

What are the key properties of 4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline?

4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline has a molecular weight of 2219.46 g/mol, XLogP of 26.76, 23 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-butan-2-ylanilino)methyl]aniline;4-[(4-tert-butylanilino)methyl]aniline;4-[(4-chloroanilino)methyl]aniline;4-[(4-methoxyanilino)methyl]aniline;hexakis(2-methylpropane-2-sulfinate);4-[(4-propan-2-ylanilino)methyl]aniline;4-[[4-(trifluoromethoxy)anilino]methyl]aniline is sourced from PubChem (CID 157320943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).