2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine

C23H51NO5P2 — CID 87513692

IUPAC2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine
SMILESCCOC(CCPCCCCC(CCPCCC(OCC)OCC)OCCN)OCC
InChIInChI=1S/C23H51NO5P2/c1-5-25-22(26-6-2)13-19-30-17-10-9-11-21(29-16-15-24)12-18-31-20-14-23(27-7-3)28-8-4/h21-23,30-31H,5-20,24H2,1-4H3
InChIKeyHFBCGZPPILMIKE-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.83
Rot. Bonds25

About 2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine

2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine (PubChem CID 87513692) has the molecular formula C23H51NO5P2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine.

Molecular Properties

Compound Name2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine
PubChem CID87513692
Molecular FormulaC23H51NO5P2
Molecular Weight483.61 g/mol
Exact Mass483.32
IUPAC Name2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine
SMILESCCOC(CCPCCCCC(CCPCCC(OCC)OCC)OCCN)OCC
InChIInChI=1S/C23H51NO5P2/c1-5-25-22(26-6-2)13-19-30-17-10-9-11-21(29-16-15-24)12-18-31-20-14-23(27-7-3)28-8-4/h21-23,30-31H,5-20,24H2,1-4H3
InChIKeyHFBCGZPPILMIKE-UHFFFAOYSA-N
XLogP4.83
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[1,6-bis(3,3-dimethoxypropylphosphanyl)hexan-3-yloxy]ethanamine
CID 87513101
2-dodecan-5-yloxyethanamine
CID 18672808
2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine
CID 87763381
2-[2-(2-aminoethoxy)-2-ethoxyethoxy]ethanamine
CID 175367490
3-pentoxyhexadecan-1-amine
CID 153320725
4-(3,3-diethoxypropylphosphanyl)-N-[2-(3,3-diethoxypropylphosphanyl)ethyl]-N-propoxybutan-2-amine
CID 87357469
4-ethoxyhexan-1-amine
CID 21432824
3-ethoxy-1,5-difluoropentane
CID 54263170
9-ethoxyoctadecane
CID 87148376
5-ethoxynonane
CID 91187482
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888

Frequently Asked Questions

What is the IUPAC name of 2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine?
The IUPAC name of 2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine (CID 87513692) is 2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine.
What is the SMILES notation for 2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine?
The canonical SMILES for 2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine is CCOC(CCPCCCCC(CCPCCC(OCC)OCC)OCCN)OCC.
What is the InChIKey of 2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine?
The InChIKey is HFBCGZPPILMIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H51NO5P2/c1-5-25-22(26-6-2)13-19-30-17-10-9-11-21(29-16-15-24)12-18-31-20-14-23(27-7-3)28-8-4/h21-23,30-31H,5-20,24H2,1-4H3.
What are the key properties of 2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine?
2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine has a molecular weight of 483.61 g/mol, XLogP of 4.83, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine is sourced from PubChem (CID 87513692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).