aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride

C80H109BrCl2N8O13 — CID 159521377

About aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride

aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride (PubChem CID 159521377) has the molecular formula C80H109BrCl2N8O13 and a molecular weight of 1541.60 g/mol. Its IUPAC name is aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride
• PubChem CID: 159521377
• Molecular Formula: C80H109BrCl2N8O13
• Molecular Weight: 1541.60 g/mol
• Exact Mass: 1538.67
• IUPAC Name: aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride
• SMILES: BrCC1COc2ccccc2O1.CC(C)(C)OC(=O)N1CCC(C)(C(=O)Nc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(C)(C(=O)O)CC1.CC1(C(=O)Nc2ccccc2)CCN(CC2COc3ccccc3O2)CC1.CC1(C(=O)Nc2ccccc2)CCNCC1.Cl.Cl.Nc1ccccc1
• InChI: InChI=1S/C22H26N2O3.C18H26N2O3.C13H18N2O.C12H21NO4.C9H9BrO2.C6H7N.2ClH/c1-22(21(25)23-17-7-3-2-4-8-17)11-13-24(14-12-22)15-18-16-26-19-9-5-6-10-20(19)27-18;1-17(2,3)23-16(22)20-12-10-18(4,11-13-20)15(21)19-14-8-6-5-7-9-14;1-13(7-9-14-10-8-13)12(16)15-11-5-3-2-4-6-11;1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15;10-5-7-6-11-8-3-1-2-4-9(8)12-7;7-6-4-2-1-3-5-6;;/h2-10,18H,11-16H2,1H3,(H,23,25);5-9H,10-13H2,1-4H3,(H,19,21);2-6,14H,7-10H2,1H3,(H,15,16);5-8H2,1-4H3,(H,14,15);1-4,7H,5-6H2;1-5H,7H2;2*1H
• InChIKey: WYZKAEFCBCPIIX-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 261.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.60
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride?

The IUPAC name of aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride (CID 159521377) is aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride.

What is the SMILES notation for aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride?

The canonical SMILES for aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride is BrCC1COc2ccccc2O1.CC(C)(C)OC(=O)N1CCC(C)(C(=O)Nc2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(C)(C(=O)O)CC1.CC1(C(=O)Nc2ccccc2)CCN(CC2COc3ccccc3O2)CC1.CC1(C(=O)Nc2ccccc2)CCNCC1.Cl.Cl.Nc1ccccc1.

What is the InChIKey of aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride?

The InChIKey is WYZKAEFCBCPIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.C18H26N2O3.C13H18N2O.C12H21NO4.C9H9BrO2.C6H7N.2ClH/c1-22(21(25)23-17-7-3-2-4-8-17)11-13-24(14-12-22)15-18-16-26-19-9-5-6-10-20(19)27-18;1-17(2,3)23-16(22)20-12-10-18(4,11-13-20)15(21)19-14-8-6-5-7-9-14;1-13(7-9-14-10-8-13)12(16)15-11-5-3-2-4-6-11;1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15;10-5-7-6-11-8-3-1-2-4-9(8)12-7;7-6-4-2-1-3-5-6;;/h2-10,18H,11-16H2,1H3,(H,23,25);5-9H,10-13H2,1-4H3,(H,19,21);2-6,14H,7-10H2,1H3,(H,15,16);5-8H2,1-4H3,(H,14,15);1-4,7H,5-6H2;1-5H,7H2;2*1H.

What are the key properties of aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride?

aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride has a molecular weight of 1541.60 g/mol, XLogP of 15.69, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine;tert-butyl 4-methyl-4-(phenylcarbamoyl)piperidine-1-carboxylate;1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-N-phenylpiperidine-4-carboxamide;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-methyl-N-phenylpiperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 159521377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).