N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine

C11H18BrN2O3P — CID 141349072

IUPACN-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine
SMILESCCNOP(=O)(Cc1ccc(Br)cc1)ONCC
InChIInChI=1S/C11H18BrN2O3P/c1-3-13-16-18(15,17-14-4-2)9-10-5-7-11(12)8-6-10/h5-8,13-14H,3-4,9H2,1-2H3
InChIKeyQFTVEHCREGKFBA-UHFFFAOYSA-N
MW337.15 g/mol
LogP3.22
Rot. Bonds8

About N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine

N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine (PubChem CID 141349072) has the molecular formula C11H18BrN2O3P and a molecular weight of 337.15 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine
PubChem CID141349072
Molecular FormulaC11H18BrN2O3P
Molecular Weight337.15 g/mol
Exact Mass336.02
IUPAC NameN-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine
SMILESCCNOP(=O)(Cc1ccc(Br)cc1)ONCC
InChIInChI=1S/C11H18BrN2O3P/c1-3-13-16-18(15,17-14-4-2)9-10-5-7-11(12)8-6-10/h5-8,13-14H,3-4,9H2,1-2H3
InChIKeyQFTVEHCREGKFBA-UHFFFAOYSA-N
XLogP3.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.15
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine?
The IUPAC name of N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine (CID 141349072) is N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine?
The canonical SMILES for N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine is CCNOP(=O)(Cc1ccc(Br)cc1)ONCC.
What is the InChIKey of N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine?
The InChIKey is QFTVEHCREGKFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN2O3P/c1-3-13-16-18(15,17-14-4-2)9-10-5-7-11(12)8-6-10/h5-8,13-14H,3-4,9H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine?
N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine has a molecular weight of 337.15 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl-(ethylaminooxy)phosphoryl]oxyethanamine is sourced from PubChem (CID 141349072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).