2-(3-aminopropylamino)ethyl dihydrogen phosphate

C5H15N2O4P — CID 54046186

IUPAC2-(3-aminopropylamino)ethyl dihydrogen phosphate
SMILESNCCCNCCOP(=O)(O)O
InChIInChI=1S/C5H15N2O4P/c6-2-1-3-7-4-5-11-12(8,9)10/h7H,1-6H2,(H2,8,9,10)
InChIKeyLPSZSJXUBPQLJF-UHFFFAOYSA-N
MW198.16 g/mol
LogP-0.97
Rot. Bonds7

About 2-(3-aminopropylamino)ethyl dihydrogen phosphate

2-(3-aminopropylamino)ethyl dihydrogen phosphate (PubChem CID 54046186) has the molecular formula C5H15N2O4P and a molecular weight of 198.16 g/mol. Its IUPAC name is 2-(3-aminopropylamino)ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(3-aminopropylamino)ethyl dihydrogen phosphate
PubChem CID54046186
Molecular FormulaC5H15N2O4P
Molecular Weight198.16 g/mol
Exact Mass198.08
IUPAC Name2-(3-aminopropylamino)ethyl dihydrogen phosphate
SMILESNCCCNCCOP(=O)(O)O
InChIInChI=1S/C5H15N2O4P/c6-2-1-3-7-4-5-11-12(8,9)10/h7H,1-6H2,(H2,8,9,10)
InChIKeyLPSZSJXUBPQLJF-UHFFFAOYSA-N
XLogP-0.97
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.16
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate
CID 53249534
2-(pentylamino)ethyl dihydrogen phosphate
CID 87921283
2-(3-aminopropylamino)ethyl carbamate
CID 83209629
N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate
CID 88777147
25-aminopentacosyl dihydrogen phosphate
CID 87681280
30-aminotriacontyl dihydrogen phosphate
CID 87681380
N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid
CID 18373608
38-aminooctatriacontyl dihydrogen phosphate
CID 87686318
15-aminopentadecyl dihydrogen phosphate
CID 87683192
3-(2-hydroxyethylamino)propyl dihydrogen phosphate
CID 10655598
6-aminohexyl dihydrogen phosphate;3-aminopropyl dihydrogen phosphate
CID 160794380
4-(3-aminopropylamino)butyl carbamate
CID 175431367

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)ethyl dihydrogen phosphate?
The IUPAC name of 2-(3-aminopropylamino)ethyl dihydrogen phosphate (CID 54046186) is 2-(3-aminopropylamino)ethyl dihydrogen phosphate.
What is the SMILES notation for 2-(3-aminopropylamino)ethyl dihydrogen phosphate?
The canonical SMILES for 2-(3-aminopropylamino)ethyl dihydrogen phosphate is NCCCNCCOP(=O)(O)O.
What is the InChIKey of 2-(3-aminopropylamino)ethyl dihydrogen phosphate?
The InChIKey is LPSZSJXUBPQLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15N2O4P/c6-2-1-3-7-4-5-11-12(8,9)10/h7H,1-6H2,(H2,8,9,10).
What are the key properties of 2-(3-aminopropylamino)ethyl dihydrogen phosphate?
2-(3-aminopropylamino)ethyl dihydrogen phosphate has a molecular weight of 198.16 g/mol, XLogP of -0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)ethyl dihydrogen phosphate is sourced from PubChem (CID 54046186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).