1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid

C16H20Cl2NO3P — CID 21117531

IUPAC1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid
SMILESO=P(O)(O)N(CCCl)CCCl.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C4H10Cl2NO3P/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;5-1-3-7(4-2-6)11(8,9)10/h1-10H;1-4H2,(H2,8,9,10)
InChIKeyWJOZUFADTUOSCU-UHFFFAOYSA-N
MW376.22 g/mol
LogP4.21
Rot. Bonds6

About 1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid

1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid (PubChem CID 21117531) has the molecular formula C16H20Cl2NO3P and a molecular weight of 376.22 g/mol. Its IUPAC name is 1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid.

Molecular Properties

Compound Name1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid
PubChem CID21117531
Molecular FormulaC16H20Cl2NO3P
Molecular Weight376.22 g/mol
Exact Mass375.06
IUPAC Name1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid
SMILESO=P(O)(O)N(CCCl)CCCl.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C4H10Cl2NO3P/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;5-1-3-7(4-2-6)11(8,9)10/h1-10H;1-4H2,(H2,8,9,10)
InChIKeyWJOZUFADTUOSCU-UHFFFAOYSA-N
XLogP4.21
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 54.21
H-Bond Donors ≤ 52
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

1,2-dichloroethane;1,4-diphenylbenzene
CID 174576673
2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine
CID 10019617
chloro-(4-phenylphenyl)phosphinic acid
CID 121303407
N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine
CID 143387245
N-[azanyl(phenylmethoxy)(15N)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 10041181
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
(4-phenylphenyl) dihydrogen phosphate;hydrate
CID 174536895
1,1'-biphenyl;phosphoric acid;piperazine
CID 67592492
N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 129395056
1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea
CID 10475901
beryllium;1,1'-biphenyl;hydride
CID 173156439
1,1'-biphenyl;neodymium(3+);phosphate
CID 87071793

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid?
The IUPAC name of 1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid (CID 21117531) is 1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid.
What is the SMILES notation for 1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid?
The canonical SMILES for 1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid is O=P(O)(O)N(CCCl)CCCl.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid?
The InChIKey is WJOZUFADTUOSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C4H10Cl2NO3P/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;5-1-3-7(4-2-6)11(8,9)10/h1-10H;1-4H2,(H2,8,9,10).
What are the key properties of 1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid?
1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid has a molecular weight of 376.22 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid is sourced from PubChem (CID 21117531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).