benzyl [diamino(phenyl)methyl] hydrogen phosphate

C14H17N2O4P — CID 150924129

IUPACbenzyl [diamino(phenyl)methyl] hydrogen phosphate
SMILESNC(N)(OP(=O)(O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H17N2O4P/c15-14(16,13-9-5-2-6-10-13)20-21(17,18)19-11-12-7-3-1-4-8-12/h1-10H,11,15-16H2,(H,17,18)
InChIKeyLEQQCLMINHZIJN-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.05
Rot. Bonds6

About benzyl [diamino(phenyl)methyl] hydrogen phosphate

benzyl [diamino(phenyl)methyl] hydrogen phosphate (PubChem CID 150924129) has the molecular formula C14H17N2O4P and a molecular weight of 308.27 g/mol. Its IUPAC name is benzyl [diamino(phenyl)methyl] hydrogen phosphate.

Molecular Properties

Compound Namebenzyl [diamino(phenyl)methyl] hydrogen phosphate
PubChem CID150924129
Molecular FormulaC14H17N2O4P
Molecular Weight308.27 g/mol
Exact Mass308.09
IUPAC Namebenzyl [diamino(phenyl)methyl] hydrogen phosphate
SMILESNC(N)(OP(=O)(O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H17N2O4P/c15-14(16,13-9-5-2-6-10-13)20-21(17,18)19-11-12-7-3-1-4-8-12/h1-10H,11,15-16H2,(H,17,18)
InChIKeyLEQQCLMINHZIJN-UHFFFAOYSA-N
XLogP2.05
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 140989025
dibenzyl hydrogen phosphate;silver
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[hydroxy(phenylmethoxy)phosphoryl]phosphonic acid
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CID 14175848
benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
benzyl 2-amino-2-phenylpropanoate
CID 54322564
dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide
CID 160798114
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
[4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate
CID 118583982
benzyl 7-methyloctyl hydrogen phosphate
CID 19374043
2-phenylethyl(phenylmethoxy)phosphinic acid
CID 54325821
dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate
CID 10629497

Frequently Asked Questions

What is the IUPAC name of benzyl [diamino(phenyl)methyl] hydrogen phosphate?
The IUPAC name of benzyl [diamino(phenyl)methyl] hydrogen phosphate (CID 150924129) is benzyl [diamino(phenyl)methyl] hydrogen phosphate.
What is the SMILES notation for benzyl [diamino(phenyl)methyl] hydrogen phosphate?
The canonical SMILES for benzyl [diamino(phenyl)methyl] hydrogen phosphate is NC(N)(OP(=O)(O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl [diamino(phenyl)methyl] hydrogen phosphate?
The InChIKey is LEQQCLMINHZIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O4P/c15-14(16,13-9-5-2-6-10-13)20-21(17,18)19-11-12-7-3-1-4-8-12/h1-10H,11,15-16H2,(H,17,18).
What are the key properties of benzyl [diamino(phenyl)methyl] hydrogen phosphate?
benzyl [diamino(phenyl)methyl] hydrogen phosphate has a molecular weight of 308.27 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [diamino(phenyl)methyl] hydrogen phosphate is sourced from PubChem (CID 150924129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).