(S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine

C20H28NO6P — CID 171191970

IUPAC(S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(OC)c(OC)cc1OCc1ccccc1
InChIInChI=1S/C20H28NO6P/c1-5-26-28(22,27-6-2)20(21)16-12-18(23-3)19(24-4)13-17(16)25-14-15-10-8-7-9-11-15/h7-13,20H,5-6,14,21H2,1-4H3/t20-/m0/s1
InChIKeyLOSWACHDEFRNOJ-FQEVSTJZSA-N
MW409.42 g/mol
LogP4.51
Rot. Bonds11

About (S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine

(S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine (PubChem CID 171191970) has the molecular formula C20H28NO6P and a molecular weight of 409.42 g/mol. Its IUPAC name is (S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine.

Molecular Properties

Compound Name(S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine
PubChem CID171191970
Molecular FormulaC20H28NO6P
Molecular Weight409.42 g/mol
Exact Mass409.17
IUPAC Name(S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(OC)c(OC)cc1OCc1ccccc1
InChIInChI=1S/C20H28NO6P/c1-5-26-28(22,27-6-2)20(21)16-12-18(23-3)19(24-4)13-17(16)25-14-15-10-8-7-9-11-15/h7-13,20H,5-6,14,21H2,1-4H3/t20-/m0/s1
InChIKeyLOSWACHDEFRNOJ-FQEVSTJZSA-N
XLogP4.51
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(R)-diethoxyphosphoryl-(3-ethoxy-4-phenylmethoxyphenyl)methanamine
CID 171192302
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214318
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214333
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171214367
1-butan-2-yl-4,5-dimethoxy-2-phenylmethoxybenzene
CID 10804189
(S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine
CID 171191962
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ol
CID 171265334
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4-methylpentan-1-amine
CID 171214368
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 171214375
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butane-1,4-diamine
CID 171214322
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171251150
(S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine
CID 171191904

Frequently Asked Questions

What is the IUPAC name of (S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine?
The IUPAC name of (S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine (CID 171191970) is (S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine.
What is the SMILES notation for (S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine?
The canonical SMILES for (S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine is CCOP(=O)(OCC)[C@H](N)c1cc(OC)c(OC)cc1OCc1ccccc1.
What is the InChIKey of (S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine?
The InChIKey is LOSWACHDEFRNOJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28NO6P/c1-5-26-28(22,27-6-2)20(21)16-12-18(23-3)19(24-4)13-17(16)25-14-15-10-8-7-9-11-15/h7-13,20H,5-6,14,21H2,1-4H3/t20-/m0/s1.
What are the key properties of (S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine?
(S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine has a molecular weight of 409.42 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine is sourced from PubChem (CID 171191970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).