N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine

C9H18Cl4NOP — CID 11903729

IUPACN-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(C(C)C)[P@](=O)(C(Cl)Cl)C(C)(Cl)Cl
InChIInChI=1S/C9H18Cl4NOP/c1-6(2)14(7(3)4)16(15,8(10)11)9(5,12)13/h6-8H,1-5H3/t16-/m0/s1
InChIKeyVYOXJKZVMXGLOS-INIZCTEOSA-N
MW329.04 g/mol
LogP5.30
Rot. Bonds5

About N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine

N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine (PubChem CID 11903729) has the molecular formula C9H18Cl4NOP and a molecular weight of 329.04 g/mol. Its IUPAC name is N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine
PubChem CID11903729
Molecular FormulaC9H18Cl4NOP
Molecular Weight329.04 g/mol
Exact Mass326.99
IUPAC NameN-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(C(C)C)[P@](=O)(C(Cl)Cl)C(C)(Cl)Cl
InChIInChI=1S/C9H18Cl4NOP/c1-6(2)14(7(3)4)16(15,8(10)11)9(5,12)13/h6-8H,1-5H3/t16-/m0/s1
InChIKeyVYOXJKZVMXGLOS-INIZCTEOSA-N
XLogP5.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.04
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[dichloromethyl(trichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine
CID 11865217
N-[chloro(methoxy)phosphoryl]-N-propan-2-ylpropan-2-amine
CID 15098181
2-bromo-2-methylpropane;2-bromopropane;bis(2-chloropropane)
CID 157404199
N-[[chloro-(2,4,6-tritert-butylphenyl)phosphanylidenemethyl]-[di(propan-2-yl)amino]phosphoryl]-N-propan-2-ylpropan-2-amine
CID 101267339
2-chloro-2-[fluoro(propan-2-yloxy)phosphoryl]propane
CID 151495462
1,1,1,2-tetrachloropropane
CID 87557158
N-diaminophosphoryl-N-propan-2-ylpropan-2-amine;N-propan-2-ylpropan-2-amine;dihydrochloride
CID 172837102
1,1,2-trichloropropyl dihydrogen phosphate
CID 3036981
lithium;magnesium;2-chloropropane;trichloride
CID 175456910
chloromethyl-(2-chloro-4-methylpentan-2-yl)sulfamic acid
CID 57314565
1-chloro-N-(1-chloroethyl)-N-methylethanamine
CID 22463990
CID 19838362
CID 19838362

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine (CID 11903729) is N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine is CC(C)N(C(C)C)[P@](=O)(C(Cl)Cl)C(C)(Cl)Cl.
What is the InChIKey of N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine?
The InChIKey is VYOXJKZVMXGLOS-INIZCTEOSA-N. The full InChI is InChI=1S/C9H18Cl4NOP/c1-6(2)14(7(3)4)16(15,8(10)11)9(5,12)13/h6-8H,1-5H3/t16-/m0/s1.
What are the key properties of N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine?
N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine has a molecular weight of 329.04 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dichloroethyl(dichloromethyl)phosphoryl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 11903729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).