2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine

C11H15Cl3NO2P — CID 10019617

IUPAC2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine
SMILESO=P(Cl)(OCc1ccccc1)[15N](CCCl)CCCl
InChIInChI=1S/C11H15Cl3NO2P/c12-6-8-15(9-7-13)18(14,16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2/i15+1
InChIKeySDDFMJIFRVTWQT-XPOOIHDOSA-N
MW331.57 g/mol
LogP4.33
Rot. Bonds8

About 2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine

2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine (PubChem CID 10019617) has the molecular formula C11H15Cl3NO2P and a molecular weight of 331.57 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine
PubChem CID10019617
Molecular FormulaC11H15Cl3NO2P
Molecular Weight331.57 g/mol
Exact Mass329.99
IUPAC Name2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine
SMILESO=P(Cl)(OCc1ccccc1)[15N](CCCl)CCCl
InChIInChI=1S/C11H15Cl3NO2P/c12-6-8-15(9-7-13)18(14,16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2/i15+1
InChIKeySDDFMJIFRVTWQT-XPOOIHDOSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.57
LogP ≤ 54.33
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

N-[azanyl(phenylmethoxy)(15N)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 10041181
N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine
CID 143387245
dibenzyl chloromethyl phosphate;ethane
CID 144742868
[fluoro(phenylmethoxy)phosphoryl]oxymethylbenzene
CID 14175848
bis(phenylmethoxy)phosphorylboranuide
CID 157313450
[chloro(nitro)phosphoryl]oxymethylbenzene
CID 174417021
[benzyl(chloromethoxy)phosphoryl]oxymethylbenzene
CID 57149072
dibenzyl hydrogen phosphate;silver
CID 85301331
1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid
CID 21117531
[chloro(2,2,2-trichloroethoxy)phosphoryl]oxymethylbenzene
CID 134897580
[hydroxy(phenylmethoxy)phosphoryl]phosphonic acid
CID 87473581
[phenylmethoxy(prop-1-enyl)phosphoryl]oxymethylbenzene
CID 72790570

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine (CID 10019617) is 2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine is O=P(Cl)(OCc1ccccc1)[15N](CCCl)CCCl.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine?
The InChIKey is SDDFMJIFRVTWQT-XPOOIHDOSA-N. The full InChI is InChI=1S/C11H15Cl3NO2P/c12-6-8-15(9-7-13)18(14,16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2/i15+1.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine?
2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine has a molecular weight of 331.57 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine is sourced from PubChem (CID 10019617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).