N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine

C15H16NO4P — CID 11860448

IUPACN-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESC[P@](=O)(Nc1ccc2c(c1)OCCO2)Oc1ccccc1
InChIInChI=1S/C15H16NO4P/c1-21(17,20-13-5-3-2-4-6-13)16-12-7-8-14-15(11-12)19-10-9-18-14/h2-8,11H,9-10H2,1H3,(H,16,17)/t21-/m1/s1
InChIKeyHFMXIJIQKSPMHT-OAQYLSRUSA-N
MW305.27 g/mol
LogP3.77
Rot. Bonds4

About N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 11860448) has the molecular formula C15H16NO4P and a molecular weight of 305.27 g/mol. Its IUPAC name is N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID11860448
Molecular FormulaC15H16NO4P
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC NameN-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESC[P@](=O)(Nc1ccc2c(c1)OCCO2)Oc1ccccc1
InChIInChI=1S/C15H16NO4P/c1-21(17,20-13-5-3-2-4-6-13)16-12-7-8-14-15(11-12)19-10-9-18-14/h2-8,11H,9-10H2,1H3,(H,16,17)/t21-/m1/s1
InChIKeyHFMXIJIQKSPMHT-OAQYLSRUSA-N
XLogP3.77
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[methyl(phenoxy)phosphoryl]aniline
CID 11864281
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenoxyphenyl)urea
CID 110372022
5-diphenoxyphosphoryl-1,3-benzodioxole
CID 11428171
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]-2-phenoxyacetamide
CID 113050313
N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
CID 3943211
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-2-phenoxyacetamide
CID 113036240
N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 60680266
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-phenoxyethylsulfanyl)propanamide
CID 32513261

Frequently Asked Questions

What is the IUPAC name of N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 11860448) is N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine is C[P@](=O)(Nc1ccc2c(c1)OCCO2)Oc1ccccc1.
What is the InChIKey of N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is HFMXIJIQKSPMHT-OAQYLSRUSA-N. The full InChI is InChI=1S/C15H16NO4P/c1-21(17,20-13-5-3-2-4-6-13)16-12-7-8-14-15(11-12)19-10-9-18-14/h2-8,11H,9-10H2,1H3,(H,16,17)/t21-/m1/s1.
What are the key properties of N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 305.27 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 11860448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).