(benzylamino) phenyl hydrogen phosphate

C13H14NO4P — CID 154386479

IUPAC(benzylamino) phenyl hydrogen phosphate
SMILESO=P(O)(ONCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H14NO4P/c15-19(16,17-13-9-5-2-6-10-13)18-14-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,15,16)
InChIKeyIGPCXVCGAYEOSI-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.89
Rot. Bonds6

About (benzylamino) phenyl hydrogen phosphate

(benzylamino) phenyl hydrogen phosphate (PubChem CID 154386479) has the molecular formula C13H14NO4P and a molecular weight of 279.23 g/mol. Its IUPAC name is (benzylamino) phenyl hydrogen phosphate.

Molecular Properties

Compound Name(benzylamino) phenyl hydrogen phosphate
PubChem CID154386479
Molecular FormulaC13H14NO4P
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Name(benzylamino) phenyl hydrogen phosphate
SMILESO=P(O)(ONCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H14NO4P/c15-19(16,17-13-9-5-2-6-10-13)18-14-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,15,16)
InChIKeyIGPCXVCGAYEOSI-UHFFFAOYSA-N
XLogP2.89
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
hydroxy phenyl hydrogen phosphate
CID 19103302
diphenyl hydrogen phosphate;N-phenylaniline
CID 172852100
benzyl(phenoxy)phosphinic acid
CID 54071062
N-[methoxy(methyl)phosphoryl]oxy-1-phenylmethanamine
CID 91066973
chloroform;diphenyl hydrogen phosphate
CID 174899919
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823
N-[phenoxy(phenyl)phosphoryl]-1-phenylmethanamine
CID 143869037
[hydroxy(phenoxy)phosphoryl]oxidanium
CID 102269872

Frequently Asked Questions

What is the IUPAC name of (benzylamino) phenyl hydrogen phosphate?
The IUPAC name of (benzylamino) phenyl hydrogen phosphate (CID 154386479) is (benzylamino) phenyl hydrogen phosphate.
What is the SMILES notation for (benzylamino) phenyl hydrogen phosphate?
The canonical SMILES for (benzylamino) phenyl hydrogen phosphate is O=P(O)(ONCc1ccccc1)Oc1ccccc1.
What is the InChIKey of (benzylamino) phenyl hydrogen phosphate?
The InChIKey is IGPCXVCGAYEOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO4P/c15-19(16,17-13-9-5-2-6-10-13)18-14-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,15,16).
What are the key properties of (benzylamino) phenyl hydrogen phosphate?
(benzylamino) phenyl hydrogen phosphate has a molecular weight of 279.23 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylamino) phenyl hydrogen phosphate is sourced from PubChem (CID 154386479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).