butylaminomethyl ethyl hydrogen phosphate

C7H18NO4P — CID 156783550

IUPACbutylaminomethyl ethyl hydrogen phosphate
SMILESCCCCNCOP(=O)(O)OCC
InChIInChI=1S/C7H18NO4P/c1-3-5-6-8-7-12-13(9,10)11-4-2/h8H,3-7H2,1-2H3,(H,9,10)
InChIKeyPGINXTCHEWPQHQ-UHFFFAOYSA-N
MW211.20 g/mol
LogP1.49
Rot. Bonds8

About butylaminomethyl ethyl hydrogen phosphate

butylaminomethyl ethyl hydrogen phosphate (PubChem CID 156783550) has the molecular formula C7H18NO4P and a molecular weight of 211.20 g/mol. Its IUPAC name is butylaminomethyl ethyl hydrogen phosphate.

Molecular Properties

Compound Namebutylaminomethyl ethyl hydrogen phosphate
PubChem CID156783550
Molecular FormulaC7H18NO4P
Molecular Weight211.20 g/mol
Exact Mass211.10
IUPAC Namebutylaminomethyl ethyl hydrogen phosphate
SMILESCCCCNCOP(=O)(O)OCC
InChIInChI=1S/C7H18NO4P/c1-3-5-6-8-7-12-13(9,10)11-4-2/h8H,3-7H2,1-2H3,(H,9,10)
InChIKeyPGINXTCHEWPQHQ-UHFFFAOYSA-N
XLogP1.49
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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diethyl hydrogen phosphate;phosphoric acid
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CID 54611578
diethyl hydrogen phosphate;sulfane
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diethyl hydrogen phosphate;scandium
CID 54607585
6-(butylamino)hexyl-ethoxyphosphinic acid
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N-(diethoxyphosphorylmethyl)butan-1-amine
CID 2189462
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate
CID 173413745
diethyl hydrogen phosphate;formonitrile
CID 87389342
diethyl hydrogen phosphate;non-4-ene
CID 175929703
ethoxy-[3-(octylamino)propyl]phosphinic acid
CID 155661215

Frequently Asked Questions

What is the IUPAC name of butylaminomethyl ethyl hydrogen phosphate?
The IUPAC name of butylaminomethyl ethyl hydrogen phosphate (CID 156783550) is butylaminomethyl ethyl hydrogen phosphate.
What is the SMILES notation for butylaminomethyl ethyl hydrogen phosphate?
The canonical SMILES for butylaminomethyl ethyl hydrogen phosphate is CCCCNCOP(=O)(O)OCC.
What is the InChIKey of butylaminomethyl ethyl hydrogen phosphate?
The InChIKey is PGINXTCHEWPQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18NO4P/c1-3-5-6-8-7-12-13(9,10)11-4-2/h8H,3-7H2,1-2H3,(H,9,10).
What are the key properties of butylaminomethyl ethyl hydrogen phosphate?
butylaminomethyl ethyl hydrogen phosphate has a molecular weight of 211.20 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylaminomethyl ethyl hydrogen phosphate is sourced from PubChem (CID 156783550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).