[4-(dimethylamino)-1-hydroxybutyl]phosphonic acid

C6H16NO4P — CID 173415427

IUPAC[4-(dimethylamino)-1-hydroxybutyl]phosphonic acid
SMILESCN(C)CCCC(O)P(=O)(O)O
InChIInChI=1S/C6H16NO4P/c1-7(2)5-3-4-6(8)12(9,10)11/h6,8H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyBFIYHABVUQAMMM-UHFFFAOYSA-N
MW197.17 g/mol
LogP-0.18
Rot. Bonds5

About [4-(dimethylamino)-1-hydroxybutyl]phosphonic acid

[4-(dimethylamino)-1-hydroxybutyl]phosphonic acid (PubChem CID 173415427) has the molecular formula C6H16NO4P and a molecular weight of 197.17 g/mol. Its IUPAC name is [4-(dimethylamino)-1-hydroxybutyl]phosphonic acid.

Molecular Properties

Compound Name[4-(dimethylamino)-1-hydroxybutyl]phosphonic acid
PubChem CID173415427
Molecular FormulaC6H16NO4P
Molecular Weight197.17 g/mol
Exact Mass197.08
IUPAC Name[4-(dimethylamino)-1-hydroxybutyl]phosphonic acid
SMILESCN(C)CCCC(O)P(=O)(O)O
InChIInChI=1S/C6H16NO4P/c1-7(2)5-3-4-6(8)12(9,10)11/h6,8H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyBFIYHABVUQAMMM-UHFFFAOYSA-N
XLogP-0.18
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid
CID 20776526
4-[3-(dimethylamino)propyl]-N,N,N',N'-tetramethylheptane-1,7-diamine
CID 58251491
1-hydroxypropylphosphonic acid
CID 12625401
N,N-dimethylheptadecan-1-amine;phosphoric acid;hydrobromide
CID 174790998
chlorocopper;methanetriol;bis(N,N,N',N'-tetramethylpropane-1,3-diamine)
CID 5255455
[3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
CID 20776520
8-(dimethylamino)-5-methyloctan-3-ol
CID 89245449
[3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid
CID 21430077
5-(dimethylamino)-N,2-dimethylpentanamide
CID 123779216
[4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium
CID 23419556
1,2-dihydroxyethylphosphonic acid;dihydroxy(oxo)phosphanium
CID 87424977
(2-hydroxy-2-phosphonoethyl)-trimethylazanium
CID 19437707

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-1-hydroxybutyl]phosphonic acid?
The IUPAC name of [4-(dimethylamino)-1-hydroxybutyl]phosphonic acid (CID 173415427) is [4-(dimethylamino)-1-hydroxybutyl]phosphonic acid.
What is the SMILES notation for [4-(dimethylamino)-1-hydroxybutyl]phosphonic acid?
The canonical SMILES for [4-(dimethylamino)-1-hydroxybutyl]phosphonic acid is CN(C)CCCC(O)P(=O)(O)O.
What is the InChIKey of [4-(dimethylamino)-1-hydroxybutyl]phosphonic acid?
The InChIKey is BFIYHABVUQAMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16NO4P/c1-7(2)5-3-4-6(8)12(9,10)11/h6,8H,3-5H2,1-2H3,(H2,9,10,11).
What are the key properties of [4-(dimethylamino)-1-hydroxybutyl]phosphonic acid?
[4-(dimethylamino)-1-hydroxybutyl]phosphonic acid has a molecular weight of 197.17 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-1-hydroxybutyl]phosphonic acid is sourced from PubChem (CID 173415427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).