benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium

C16H20N2O3P+ — CID 57260915

IUPACbenzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium
SMILESO=C(CNCc1ccccn1)C[P+](O)(O)Cc1ccccc1
InChIInChI=1S/C16H20N2O3P/c19-16(11-17-10-15-8-4-5-9-18-15)13-22(20,21)12-14-6-2-1-3-7-14/h1-9,17,20-21H,10-13H2/q+1
InChIKeySPJXMNBTZUWQFH-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.77
Rot. Bonds8

About benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium

benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium (PubChem CID 57260915) has the molecular formula C16H20N2O3P+ and a molecular weight of 319.32 g/mol. Its IUPAC name is benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium.

Molecular Properties

Compound Namebenzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium
PubChem CID57260915
Molecular FormulaC16H20N2O3P+
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Namebenzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium
SMILESO=C(CNCc1ccccn1)C[P+](O)(O)Cc1ccccc1
InChIInChI=1S/C16H20N2O3P/c19-16(11-17-10-15-8-4-5-9-18-15)13-22(20,21)12-14-6-2-1-3-7-14/h1-9,17,20-21H,10-13H2/q+1
InChIKeySPJXMNBTZUWQFH-UHFFFAOYSA-N
XLogP1.77
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid
CID 68875961
N-(2-phenylethyl)-2-(pyridin-2-ylmethylamino)acetamide
CID 108999079
(2R,3S)-3-amino-4-phenyl-1-(pyridin-2-ylmethylamino)butan-2-ol
CID 68608574
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224
tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate
CID 68875721
N-benzyl-N'-(pyridin-2-ylmethyl)oxamide
CID 3109924
2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103235916
benzyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 106483896
2-amino-3-phenyl-N-(pyridin-2-ylmethyl)propanamide;hydrochloride
CID 56832236
benzyl-[(2R)-2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]phosphinic acid
CID 67791611
1-(4-methylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101225
(2R,3S)-1-phenyl-3-(pyridin-2-ylmethylamino)butan-2-ol
CID 97238015

Frequently Asked Questions

What is the IUPAC name of benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium?
The IUPAC name of benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium (CID 57260915) is benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium.
What is the SMILES notation for benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium?
The canonical SMILES for benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium is O=C(CNCc1ccccn1)C[P+](O)(O)Cc1ccccc1.
What is the InChIKey of benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium?
The InChIKey is SPJXMNBTZUWQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3P/c19-16(11-17-10-15-8-4-5-9-18-15)13-22(20,21)12-14-6-2-1-3-7-14/h1-9,17,20-21H,10-13H2/q+1.
What are the key properties of benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium?
benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium has a molecular weight of 319.32 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dihydroxy-[2-oxo-3-(pyridin-2-ylmethylamino)propyl]phosphanium is sourced from PubChem (CID 57260915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).