(4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine

C16H19BrCl2NO4P — CID 21179974

IUPAC(4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine
SMILESClCCNCCCl.O=P(O)(Oc1ccccc1)Oc1ccc(Br)cc1
InChIInChI=1S/C12H10BrO4P.C4H9Cl2N/c13-10-6-8-12(9-7-10)17-18(14,15)16-11-4-2-1-3-5-11;5-1-3-7-4-2-6/h1-9H,(H,14,15);7H,1-4H2
InChIKeyIJZGNHCJVBSINV-UHFFFAOYSA-N
MW471.12 g/mol
LogP5.06
Rot. Bonds8

About (4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine

(4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine (PubChem CID 21179974) has the molecular formula C16H19BrCl2NO4P and a molecular weight of 471.12 g/mol. Its IUPAC name is (4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound Name(4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine
PubChem CID21179974
Molecular FormulaC16H19BrCl2NO4P
Molecular Weight471.12 g/mol
Exact Mass468.96
IUPAC Name(4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine
SMILESClCCNCCCl.O=P(O)(Oc1ccccc1)Oc1ccc(Br)cc1
InChIInChI=1S/C12H10BrO4P.C4H9Cl2N/c13-10-6-8-12(9-7-10)17-18(14,15)16-11-4-2-1-3-5-11;5-1-3-7-4-2-6/h1-9H,(H,14,15);7H,1-4H2
InChIKeyIJZGNHCJVBSINV-UHFFFAOYSA-N
XLogP5.06
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.12
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate
CID 45050585
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
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CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
chloroform;diphenyl hydrogen phosphate
CID 174899919
diphenyl hydrogen phosphate;N-phenylaniline
CID 172852100
hydroxy phenyl hydrogen phosphate
CID 19103302
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823
diphenyl hydrogen phosphate;1,3,5-triazine-2,4,6-triamine
CID 67592807
2-(4-bromophenoxy)-N-(3-phenoxypropyl)acetamide
CID 9245994
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CID 172853202

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine?
The IUPAC name of (4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine (CID 21179974) is (4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for (4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine?
The canonical SMILES for (4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine is ClCCNCCCl.O=P(O)(Oc1ccccc1)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine?
The InChIKey is IJZGNHCJVBSINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrO4P.C4H9Cl2N/c13-10-6-8-12(9-7-10)17-18(14,15)16-11-4-2-1-3-5-11;5-1-3-7-4-2-6/h1-9H,(H,14,15);7H,1-4H2.
What are the key properties of (4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine?
(4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine has a molecular weight of 471.12 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine is sourced from PubChem (CID 21179974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).