(S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine

C18H24NO4P — CID 171191904

IUPAC(S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H24NO4P/c1-3-22-24(20,23-4-2)18(19)16-11-8-12-17(13-16)21-14-15-9-6-5-7-10-15/h5-13,18H,3-4,14,19H2,1-2H3/t18-/m0/s1
InChIKeyUGKMLKRUAKFYBU-SFHVURJKSA-N
MW349.37 g/mol
LogP4.49
Rot. Bonds9

About (S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine

(S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine (PubChem CID 171191904) has the molecular formula C18H24NO4P and a molecular weight of 349.37 g/mol. Its IUPAC name is (S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine.

Molecular Properties

Compound Name(S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine
PubChem CID171191904
Molecular FormulaC18H24NO4P
Molecular Weight349.37 g/mol
Exact Mass349.14
IUPAC Name(S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H24NO4P/c1-3-22-24(20,23-4-2)18(19)16-11-8-12-17(13-16)21-14-15-9-6-5-7-10-15/h5-13,18H,3-4,14,19H2,1-2H3/t18-/m0/s1
InChIKeyUGKMLKRUAKFYBU-SFHVURJKSA-N
XLogP4.49
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-diethoxyphosphoryl-(3-methoxyphenyl)methanamine
CID 171192082
(R)-diethoxyphosphoryl-(3-ethoxy-4-phenylmethoxyphenyl)methanamine
CID 171192302
(S)-diethoxyphosphoryl-[3-(trifluoromethoxy)phenyl]methanamine
CID 171191880
(1S)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243477
(1S)-1-(3-phenylmethoxyphenyl)butan-1-amine
CID 139719271
(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230868
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
(S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine
CID 171191970
ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate
CID 171250199
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
[(2R)-2-(3-phenylmethoxyphenyl)propyl]phosphonic acid
CID 172834539

Frequently Asked Questions

What is the IUPAC name of (S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine?
The IUPAC name of (S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine (CID 171191904) is (S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine.
What is the SMILES notation for (S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine?
The canonical SMILES for (S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine is CCOP(=O)(OCC)[C@H](N)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine?
The InChIKey is UGKMLKRUAKFYBU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24NO4P/c1-3-22-24(20,23-4-2)18(19)16-11-8-12-17(13-16)21-14-15-9-6-5-7-10-15/h5-13,18H,3-4,14,19H2,1-2H3/t18-/m0/s1.
What are the key properties of (S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine?
(S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine has a molecular weight of 349.37 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine is sourced from PubChem (CID 171191904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).