N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

C8H17Cl2N2O2P — CID 172857400

IUPACN,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESCN(CCCl)P1(=O)OCCCN1CCCl
InChIInChI=1S/C8H17Cl2N2O2P/c1-11(6-3-9)15(13)12(7-4-10)5-2-8-14-15/h2-8H2,1H3
InChIKeyYWZQTGXMHBSRGB-UHFFFAOYSA-N
MW275.12 g/mol
LogP2.23
Rot. Bonds5

About N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (PubChem CID 172857400) has the molecular formula C8H17Cl2N2O2P and a molecular weight of 275.12 g/mol. Its IUPAC name is N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.

Molecular Properties

Compound NameN,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
PubChem CID172857400
Molecular FormulaC8H17Cl2N2O2P
Molecular Weight275.12 g/mol
Exact Mass274.04
IUPAC NameN,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESCN(CCCl)P1(=O)OCCCN1CCCl
InChIInChI=1S/C8H17Cl2N2O2P/c1-11(6-3-9)15(13)12(7-4-10)5-2-8-14-15/h2-8H2,1H3
InChIKeyYWZQTGXMHBSRGB-UHFFFAOYSA-N
XLogP2.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ifosfamide
CID 3690
Trofosfamide
CID 65702
Dechloroethylifosfamide
CID 119105
L-Trofosfamide
CID 9576167
(+)-Ifosfamide
CID 9588020
(-)-Ifosfamide
CID 9588019
2H-1,3,2-Oxazaphosphorine, tetrahydro-2-(bis(2-chloroethyl)amino)-3-methyl-, 2-oxide
CID 211031
2-[Bis(2-chloroethyl)amino]-4-hydroperoxy-3-methyl-1,3,2lambda~5~-oxazaphosphinan-2-one
CID 314657
N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
CID 67974999
Ethyleniminoifosfamide
CID 321447
2H-1,3,2-Oxazaphosphorine, tetrahydro-2-(N-(2-chloroethyl)-N-(2-chloropropyl)amino)-, 2-oxide
CID 95986
2H-1,3,2-Oxazaphosphorin-2-amine, N,N-bis(2-chloroethyl)tetrahydro-5-methyl-, 2-oxide
CID 95988

Frequently Asked Questions

What is the IUPAC name of N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The IUPAC name of N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (CID 172857400) is N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.
What is the SMILES notation for N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The canonical SMILES for N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is CN(CCCl)P1(=O)OCCCN1CCCl.
What is the InChIKey of N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The InChIKey is YWZQTGXMHBSRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Cl2N2O2P/c1-11(6-3-9)15(13)12(7-4-10)5-2-8-14-15/h2-8H2,1H3.
What are the key properties of N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine has a molecular weight of 275.12 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(2-chloroethyl)-N-methyl-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is sourced from PubChem (CID 172857400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).