N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine

C12H26Cl4N3O2P — CID 70362725

IUPACN,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine
SMILESCN(CCCl)CCCl.O=P1(NCCCl)OCCCN1CCCl
InChIInChI=1S/C7H15Cl2N2O2P.C5H11Cl2N/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14;1-8(4-2-6)5-3-7/h1-7H2,(H,10,12);2-5H2,1H3
InChIKeyZFNKNPIRHIHTES-UHFFFAOYSA-N
MW417.15 g/mol
LogP3.28
Rot. Bonds9

About N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine

N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine (PubChem CID 70362725) has the molecular formula C12H26Cl4N3O2P and a molecular weight of 417.15 g/mol. Its IUPAC name is N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine.

Molecular Properties

Compound NameN,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine
PubChem CID70362725
Molecular FormulaC12H26Cl4N3O2P
Molecular Weight417.15 g/mol
Exact Mass415.05
IUPAC NameN,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine
SMILESCN(CCCl)CCCl.O=P1(NCCCl)OCCCN1CCCl
InChIInChI=1S/C7H15Cl2N2O2P.C5H11Cl2N/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14;1-8(4-2-6)5-3-7/h1-7H2,(H,10,12);2-5H2,1H3
InChIKeyZFNKNPIRHIHTES-UHFFFAOYSA-N
XLogP3.28
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.15
LogP ≤ 53.28
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine?
The IUPAC name of N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine (CID 70362725) is N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine.
What is the SMILES notation for N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine?
The canonical SMILES for N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine is CN(CCCl)CCCl.O=P1(NCCCl)OCCCN1CCCl.
What is the InChIKey of N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine?
The InChIKey is ZFNKNPIRHIHTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2N2O2P.C5H11Cl2N/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14;1-8(4-2-6)5-3-7/h1-7H2,(H,10,12);2-5H2,1H3.
What are the key properties of N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine?
N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine has a molecular weight of 417.15 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-methylethanamine is sourced from PubChem (CID 70362725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).