N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

C10H20BrCl4N2O2P — CID 10004032

IUPACN-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESO=P(OCCBr)(N(CCCl)CCCl)N(CCCl)CCCl
InChIInChI=1S/C10H20BrCl4N2O2P/c11-1-10-19-20(18,16(6-2-12)7-3-13)17(8-4-14)9-5-15/h1-10H2
InChIKeyKXLXFVMMTNRJBC-UHFFFAOYSA-N
MW452.97 g/mol
LogP4.07
Rot. Bonds13

About N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (PubChem CID 10004032) has the molecular formula C10H20BrCl4N2O2P and a molecular weight of 452.97 g/mol. Its IUPAC name is N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound NameN-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
PubChem CID10004032
Molecular FormulaC10H20BrCl4N2O2P
Molecular Weight452.97 g/mol
Exact Mass449.92
IUPAC NameN-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESO=P(OCCBr)(N(CCCl)CCCl)N(CCCl)CCCl
InChIInChI=1S/C10H20BrCl4N2O2P/c11-1-10-19-20(18,16(6-2-12)7-3-13)17(8-4-14)9-5-15/h1-10H2
InChIKeyKXLXFVMMTNRJBC-UHFFFAOYSA-N
XLogP4.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The IUPAC name of N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (CID 10004032) is N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The canonical SMILES for N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is O=P(OCCBr)(N(CCCl)CCCl)N(CCCl)CCCl.
What is the InChIKey of N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The InChIKey is KXLXFVMMTNRJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrCl4N2O2P/c11-1-10-19-20(18,16(6-2-12)7-3-13)17(8-4-14)9-5-15/h1-10H2.
What are the key properties of N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine has a molecular weight of 452.97 g/mol, XLogP of 4.07, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is sourced from PubChem (CID 10004032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).