butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate

C12H29NO7P2 — CID 175069078

IUPACbutylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate
SMILESCCCCNOP(=O)(OCC(C)C)OP(=O)(O)OCC(C)C
InChIInChI=1S/C12H29NO7P2/c1-6-7-8-13-19-22(16,18-10-12(4)5)20-21(14,15)17-9-11(2)3/h11-13H,6-10H2,1-5H3,(H,14,15)
InChIKeyAFILNLBAILSPTJ-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.88
Rot. Bonds13

About butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate

butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate (PubChem CID 175069078) has the molecular formula C12H29NO7P2 and a molecular weight of 361.31 g/mol. Its IUPAC name is butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate.

Molecular Properties

Compound Namebutylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate
PubChem CID175069078
Molecular FormulaC12H29NO7P2
Molecular Weight361.31 g/mol
Exact Mass361.14
IUPAC Namebutylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate
SMILESCCCCNOP(=O)(OCC(C)C)OP(=O)(O)OCC(C)C
InChIInChI=1S/C12H29NO7P2/c1-6-7-8-13-19-22(16,18-10-12(4)5)20-21(14,15)17-9-11(2)3/h11-13H,6-10H2,1-5H3,(H,14,15)
InChIKeyAFILNLBAILSPTJ-UHFFFAOYSA-N
XLogP3.88
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylpropyl) pentyl phosphate
CID 54560421
butylaminooxy(1-phenylethyl)phosphinic acid
CID 88779493
butylamino phosphono 1H-1,2,4-triazol-5-yl phosphate
CID 174998950
[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57171045
bis(2-methylheptadecyl) hydrogen phosphate
CID 102070249
2,3-dihydroxypropyl [hydroxy(octoxy)phosphoryl] octyl phosphate
CID 87528865
2,2-dibutoxyethyl phosphono hydrogen phosphate
CID 88674983
[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate
CID 15667289
2-ethylhexyl(2-methylpropoxy)phosphinic acid
CID 14088722
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
[hydroxy(2-methylpropoxy)phosphoryl]oxymethyl propanoate
CID 168729162
1-[bis(2-methylpropoxy)phosphoryl]hexadecane
CID 172712783

Frequently Asked Questions

What is the IUPAC name of butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate?
The IUPAC name of butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate (CID 175069078) is butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate.
What is the SMILES notation for butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate?
The canonical SMILES for butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate is CCCCNOP(=O)(OCC(C)C)OP(=O)(O)OCC(C)C.
What is the InChIKey of butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate?
The InChIKey is AFILNLBAILSPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29NO7P2/c1-6-7-8-13-19-22(16,18-10-12(4)5)20-21(14,15)17-9-11(2)3/h11-13H,6-10H2,1-5H3,(H,14,15).
What are the key properties of butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate?
butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate has a molecular weight of 361.31 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butylamino [hydroxy(2-methylpropoxy)phosphoryl] 2-methylpropyl phosphate is sourced from PubChem (CID 175069078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).