N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine

C11H17BrNO3P — CID 156817142

IUPACN-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine
SMILESCCNP(=O)(COc1cccc(Br)c1)OCC
InChIInChI=1S/C11H17BrNO3P/c1-3-13-17(14,16-4-2)9-15-11-7-5-6-10(12)8-11/h5-8H,3-4,9H2,1-2H3,(H,13,14)
InChIKeyFXVOQZMBSKKATP-UHFFFAOYSA-N
MW322.14 g/mol
LogP3.62
Rot. Bonds7

About N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine

N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine (PubChem CID 156817142) has the molecular formula C11H17BrNO3P and a molecular weight of 322.14 g/mol. Its IUPAC name is N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine
PubChem CID156817142
Molecular FormulaC11H17BrNO3P
Molecular Weight322.14 g/mol
Exact Mass321.01
IUPAC NameN-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine
SMILESCCNP(=O)(COc1cccc(Br)c1)OCC
InChIInChI=1S/C11H17BrNO3P/c1-3-13-17(14,16-4-2)9-15-11-7-5-6-10(12)8-11/h5-8H,3-4,9H2,1-2H3,(H,13,14)
InChIKeyFXVOQZMBSKKATP-UHFFFAOYSA-N
XLogP3.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(diethoxyphosphorylmethoxy)benzene
CID 156817200
1-bromo-3-ethoxybenzene;ethane
CID 143900364
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
2-(3-bromophenoxy)-N-methoxyacetamide
CID 60700558
2-(3-bromophenoxy)-N-(5-propyl-1H-pyrazol-3-yl)acetamide
CID 115621179
2-[2-(3-bromophenoxy)ethoxy]-N-ethylethanamine
CID 62337630
1-bromo-3-[2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy]benzene
CID 2899232
N-[2-(3-bromophenoxy)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 55920744
5-(3-bromophenoxy)-N,3-diethylpentan-2-amine
CID 54971361
2-[[2-(3-bromophenoxy)acetyl]amino]butanoic acid
CID 43387178
5-(3-bromophenoxy)-N-ethyl-1-methoxypentan-2-amine
CID 62319836
2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
CID 104817589

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine?
The IUPAC name of N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine (CID 156817142) is N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine.
What is the SMILES notation for N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine?
The canonical SMILES for N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine is CCNP(=O)(COc1cccc(Br)c1)OCC.
What is the InChIKey of N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine?
The InChIKey is FXVOQZMBSKKATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrNO3P/c1-3-13-17(14,16-4-2)9-15-11-7-5-6-10(12)8-11/h5-8H,3-4,9H2,1-2H3,(H,13,14).
What are the key properties of N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine?
N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine has a molecular weight of 322.14 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenoxy)methyl-ethoxyphosphoryl]ethanamine is sourced from PubChem (CID 156817142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).