(2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate

C12H27N2O5P — CID 142210960

IUPAC(2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OCCN)OCC(N)COCCCC
InChIInChI=1S/C12H27N2O5P/c1-3-5-8-16-10-12(14)11-19-20(15,17-7-4-2)18-9-6-13/h4,12H,2-3,5-11,13-14H2,1H3
InChIKeyCBFVPSJYFZLJTJ-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.43
Rot. Bonds14

About (2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate

(2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate (PubChem CID 142210960) has the molecular formula C12H27N2O5P and a molecular weight of 310.33 g/mol. Its IUPAC name is (2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate.

Molecular Properties

Compound Name(2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate
PubChem CID142210960
Molecular FormulaC12H27N2O5P
Molecular Weight310.33 g/mol
Exact Mass310.17
IUPAC Name(2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate
SMILESC=CCOP(=O)(OCCN)OCC(N)COCCCC
InChIInChI=1S/C12H27N2O5P/c1-3-5-8-16-10-12(14)11-19-20(15,17-7-4-2)18-9-6-13/h4,12H,2-3,5-11,13-14H2,1H3
InChIKeyCBFVPSJYFZLJTJ-UHFFFAOYSA-N
XLogP1.43
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2-aminoethyl) butyl phosphate
CID 3023662
1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl dodecanoate
CID 20747045
1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate
CID 20686036
butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate
CID 166490002
bis(but-3-enyl) butyl phosphate;dec-9-enyl bis(undec-10-enyl) phosphate;tris(hex-5-enyl) phosphate;tris(prop-2-enyl) phosphate
CID 159854943
1-[3-(2-aminoethoxy)propoxy]-3-tetradecoxypropan-2-amine
CID 141280671
[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-2-azido-3-[2-[2-[[(2R)-2-azido-3-[(3R)-3-dodecanoyloxydecoxy]propoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]decan-3-yl] dodecanoate
CID 162140751
[(2R,3S)-3-acetamido-4-[2-[2-[[(2S,3R)-2-acetamido-3-acetyloxybutoxy]-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxybutan-2-yl] acetate;[(2R,3S)-3-acetamido-4-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxybutan-2-yl] acetate;[(2R,3S)-3-acetamido-4-[prop-2-enoxy(propoxy)phosphoryl]oxybutan-2-yl] acetate
CID 91288199
tris(2-butoxyethyl) phosphate
CID 6540
[1-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy-[2-[2-[prop-2-enoxy-(3-tridecanoyloxy-4-undecanoyloxytetradecoxy)phosphoryl]oxyethylcarbamoylamino]ethoxy]phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate;[1-[prop-2-enoxy(propoxy)phosphoryl]oxy-4-undecanoyloxytetradecan-3-yl] tridecanoate
CID 90772963
[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[3-[[3-[2-[[(2R)-3-[(3R)-3-dodecanoyloxydecoxy]-2-(tetradecanoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethylamino]-3-oxopropanoyl]amino]propoxy-prop-2-enoxyphosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
CID 161451388
1-(2-butoxyethoxy)-3-methoxypropan-2-amine
CID 107506709

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate?
The IUPAC name of (2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate (CID 142210960) is (2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate.
What is the SMILES notation for (2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate?
The canonical SMILES for (2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate is C=CCOP(=O)(OCCN)OCC(N)COCCCC.
What is the InChIKey of (2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate?
The InChIKey is CBFVPSJYFZLJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N2O5P/c1-3-5-8-16-10-12(14)11-19-20(15,17-7-4-2)18-9-6-13/h4,12H,2-3,5-11,13-14H2,1H3.
What are the key properties of (2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate?
(2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate has a molecular weight of 310.33 g/mol, XLogP of 1.43, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-butoxypropyl) 2-aminoethyl prop-2-enyl phosphate is sourced from PubChem (CID 142210960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).