N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine

C12H22Br6NO3P — CID 54101610

IUPACN-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine
SMILESCN(C)P(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr
InChIInChI=1S/C12H22Br6NO3P/c1-9(2,7-13)11(15,16)21-23(20,19(5)6)22-12(17,18)10(3,4)8-14/h7-8H2,1-6H3
InChIKeyNAWIFPNMHDMPGI-UHFFFAOYSA-N
MW738.71 g/mol
LogP7.42
Rot. Bonds9

About N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine

N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine (PubChem CID 54101610) has the molecular formula C12H22Br6NO3P and a molecular weight of 738.71 g/mol. Its IUPAC name is N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine.

Molecular Properties

Compound NameN-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine
PubChem CID54101610
Molecular FormulaC12H22Br6NO3P
Molecular Weight738.71 g/mol
Exact Mass732.64
IUPAC NameN-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine
SMILESCN(C)P(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr
InChIInChI=1S/C12H22Br6NO3P/c1-9(2,7-13)11(15,16)21-23(20,19(5)6)22-12(17,18)10(3,4)8-14/h7-8H2,1-6H3
InChIKeyNAWIFPNMHDMPGI-UHFFFAOYSA-N
XLogP7.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.71
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,3-tribromo-1-[chloro-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane
CID 19956645
1,1,3-tribromo-1-[chloromethyl-(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl]oxy-2,2-dimethylpropane
CID 54044411
(4-methylphenoxy) bis(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
CID 139650293
bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate
CID 91360011
chloro-(1,1-dibromo-3-hydroxy-2,2-dimethylpropoxy)phosphinic acid
CID 87546822
(3-bromo-1,1-dichloro-2,2-dimethylpropyl) bis(3-bromo-1,1,2,2-tetrachloropropyl) phosphate
CID 88822213
3,4,5,6-tetrabromophthalic acid;tris(2,3-dibromopropyl) phosphate;tris(1,1,3-tribromo-2,2-dimethylpropyl) phosphate
CID 87257005
2,2,4-tribromo-3,3-dimethylbutanamide
CID 88837831
1,2-dibromo-2-[methoxy(methyl)phosphoryl]propane
CID 23268533
[dimethylamino(fluorooxy)phosphoryl] hypofluorite
CID 89052570
(3-bromo-1,1-dichloro-2,2-dimethylpropyl) (2,3-dibromo-1,1,2-trichloropropyl) phenyl phosphate
CID 21412984
tris(1,1,1-tribromo-2-methylpropan-2-yl) phosphate
CID 139744009

Frequently Asked Questions

What is the IUPAC name of N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine?
The IUPAC name of N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine (CID 54101610) is N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine.
What is the SMILES notation for N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine?
The canonical SMILES for N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine is CN(C)P(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr.
What is the InChIKey of N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine?
The InChIKey is NAWIFPNMHDMPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Br6NO3P/c1-9(2,7-13)11(15,16)21-23(20,19(5)6)22-12(17,18)10(3,4)8-14/h7-8H2,1-6H3.
What are the key properties of N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine?
N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine has a molecular weight of 738.71 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(1,1,3-tribromo-2,2-dimethylpropoxy)phosphoryl-N-methylmethanamine is sourced from PubChem (CID 54101610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).