1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine

C63H96Br3N6O10PS2 — CID 159251344

About 1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine

1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine (PubChem CID 159251344) has the molecular formula C63H96Br3N6O10PS2 and a molecular weight of 1432.31 g/mol. Its IUPAC name is 1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine.

Molecular Properties

• Compound Name: 1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine
• PubChem CID: 159251344
• Molecular Formula: C63H96Br3N6O10PS2
• Molecular Weight: 1432.31 g/mol
• Exact Mass: 1428.39
• IUPAC Name: 1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine
• SMILES: CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CCN(CC)P1(=NC(C)(C)C)N(C)CCCN1C.Cc1cc(CBr)ccc1Br.Cc1cc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)ccc1Br
• InChI: InChI=1S/C25H32BrNO5S.C17H25NO5S.C13H31N4P.C8H8Br2/c1-17-13-18(7-9-21(17)26)15-27(16-23(28)32-24(2,3)4)33(29,30)20-8-10-22-19(14-20)11-12-25(5,6)31-22;1-16(2,3)23-15(19)11-18-24(20,21)13-6-7-14-12(10-13)8-9-17(4,5)22-14;1-8-17(9-2)18(14-13(3,4)5)15(6)11-10-12-16(18)7;1-6-4-7(5-9)2-3-8(6)10/h7-10,13-14H,11-12,15-16H2,1-6H3;6-7,10,18H,8-9,11H2,1-5H3;8-12H2,1-7H3;2-4H,5H2,1H3
• InChIKey: KVIKUSUYRXRBCW-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 176.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.31
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?

The IUPAC name of 1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine (CID 159251344) is 1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine.

What is the SMILES notation for 1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?

The canonical SMILES for 1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine is CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.CCN(CC)P1(=NC(C)(C)C)N(C)CCCN1C.Cc1cc(CBr)ccc1Br.Cc1cc(CN(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)ccc1Br.

What is the InChIKey of 1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?

The InChIKey is KVIKUSUYRXRBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO5S.C17H25NO5S.C13H31N4P.C8H8Br2/c1-17-13-18(7-9-21(17)26)15-27(16-23(28)32-24(2,3)4)33(29,30)20-8-10-22-19(14-20)11-12-25(5,6)31-22;1-16(2,3)23-15(19)11-18-24(20,21)13-6-7-14-12(10-13)8-9-17(4,5)22-14;1-8-17(9-2)18(14-13(3,4)5)15(6)11-10-12-16(18)7;1-6-4-7(5-9)2-3-8(6)10/h7-10,13-14H,11-12,15-16H2,1-6H3;6-7,10,18H,8-9,11H2,1-5H3;8-12H2,1-7H3;2-4H,5H2,1H3.

What are the key properties of 1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine?

1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine has a molecular weight of 1432.31 g/mol, XLogP of 14.80, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-(bromomethyl)-2-methylbenzene;tert-butyl 2-[(4-bromo-3-methylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate;tert-butyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylamino]acetate;2-tert-butylimino-N,N-diethyl-1,3-dimethyl-1,3,2λ5-diazaphosphinan-2-amine is sourced from PubChem (CID 159251344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).