4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride

C47H49BrClN10O6- — CID 160680015

About 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride

4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride (PubChem CID 160680015) has the molecular formula C47H49BrClN10O6- and a molecular weight of 965.33 g/mol. Its IUPAC name is 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride
• PubChem CID: 160680015
• Molecular Formula: C47H49BrClN10O6-
• Molecular Weight: 965.33 g/mol
• Exact Mass: 963.27
• IUPAC Name: 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride
• SMILES: CNc1nc(-c2ccc(C#N)cc2)co1.CNc1nc(-c2ccc(C/N=C(\[O-])OC(C)(C)C)cc2)co1.CNc1nc(-c2ccc(CN)cc2)co1.Cl.N#Cc1ccc(C(=O)CBr)cc1
• InChI: InChI=1S/C16H21N3O3.C11H13N3O.C11H9N3O.C9H6BrNO.ClH/c1-16(2,3)22-15(20)18-9-11-5-7-12(8-6-11)13-10-21-14(17-4)19-13;2*1-13-11-14-10(7-15-11)9-4-2-8(6-12)3-5-9;10-5-9(12)8-3-1-7(6-11)2-4-8;/h5-8,10H,9H2,1-4H3,(H,17,19)(H,18,20);2-5,7H,6,12H2,1H3,(H,13,14);2-5,7H,1H3,(H,13,14);1-4H,5H2;1H/p-1
• InChIKey: VRAKXKGLGRLONY-UHFFFAOYSA-M
• XLogP: 9.07
• TPSA: 249.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.33
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride?

The IUPAC name of 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride (CID 160680015) is 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride.

What is the SMILES notation for 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride?

The canonical SMILES for 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride is CNc1nc(-c2ccc(C#N)cc2)co1.CNc1nc(-c2ccc(C/N=C(\[O-])OC(C)(C)C)cc2)co1.CNc1nc(-c2ccc(CN)cc2)co1.Cl.N#Cc1ccc(C(=O)CBr)cc1.

What is the InChIKey of 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride?

The InChIKey is VRAKXKGLGRLONY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N3O3.C11H13N3O.C11H9N3O.C9H6BrNO.ClH/c1-16(2,3)22-15(20)18-9-11-5-7-12(8-6-11)13-10-21-14(17-4)19-13;2*1-13-11-14-10(7-15-11)9-4-2-8(6-12)3-5-9;10-5-9(12)8-3-1-7(6-11)2-4-8;/h5-8,10H,9H2,1-4H3,(H,17,19)(H,18,20);2-5,7H,6,12H2,1H3,(H,13,14);2-5,7H,1H3,(H,13,14);1-4H,5H2;1H/p-1.

What are the key properties of 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride?

4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride has a molecular weight of 965.33 g/mol, XLogP of 9.07, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride is sourced from PubChem (CID 160680015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).