N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine

C17H22NO3P — CID 131990520

IUPACN-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine
SMILESCC(C)N[P@@](=O)(COCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H22NO3P/c1-15(2)18-22(19,21-17-11-7-4-8-12-17)14-20-13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H,18,19)/t22-/m1/s1
InChIKeyZKWKGMOXOYODDH-JOCHJYFZSA-N
MW319.34 g/mol
LogP4.43
Rot. Bonds8

About N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine

N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine (PubChem CID 131990520) has the molecular formula C17H22NO3P and a molecular weight of 319.34 g/mol. Its IUPAC name is N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine.

Molecular Properties

Compound NameN-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine
PubChem CID131990520
Molecular FormulaC17H22NO3P
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC NameN-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine
SMILESCC(C)N[P@@](=O)(COCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H22NO3P/c1-15(2)18-22(19,21-17-11-7-4-8-12-17)14-20-13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H,18,19)/t22-/m1/s1
InChIKeyZKWKGMOXOYODDH-JOCHJYFZSA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 54.43
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

ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
benzyl (2S)-2-[[2-(2,6-diaminopyrimidin-4-yl)oxyethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 90468402
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597
(2R)-N-diphenoxyphosphorylpropan-2-amine;hydron
CID 139084842
benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 153387978
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
2-methylpropane;triphenyl phosphate
CID 91193965
ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
CID 71121798
N-methylmethanamine;phenylmethoxymethylbenzene
CID 70181699

Frequently Asked Questions

What is the IUPAC name of N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine?
The IUPAC name of N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine (CID 131990520) is N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine.
What is the SMILES notation for N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine?
The canonical SMILES for N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine is CC(C)N[P@@](=O)(COCc1ccccc1)Oc1ccccc1.
What is the InChIKey of N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine?
The InChIKey is ZKWKGMOXOYODDH-JOCHJYFZSA-N. The full InChI is InChI=1S/C17H22NO3P/c1-15(2)18-22(19,21-17-11-7-4-8-12-17)14-20-13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H,18,19)/t22-/m1/s1.
What are the key properties of N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine?
N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine has a molecular weight of 319.34 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[phenoxy(phenylmethoxymethyl)phosphoryl]propan-2-amine is sourced from PubChem (CID 131990520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).