2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine

C22H49NO5P2 — CID 87763381

IUPAC2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine
SMILESCCCOC(OCCC)PCCCC(CCPC(OCCC)OCCC)OCCN
InChIInChI=1S/C22H49NO5P2/c1-5-13-25-21(26-14-6-2)29-18-9-10-20(24-17-12-23)11-19-30-22(27-15-7-3)28-16-8-4/h20-22,29-30H,5-19,23H2,1-4H3
InChIKeyKIAPIJMQPKYKIX-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.13
Rot. Bonds24

About 2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine

2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine (PubChem CID 87763381) has the molecular formula C22H49NO5P2 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine.

Molecular Properties

Compound Name2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine
PubChem CID87763381
Molecular FormulaC22H49NO5P2
Molecular Weight469.58 g/mol
Exact Mass469.31
IUPAC Name2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine
SMILESCCCOC(OCCC)PCCCC(CCPC(OCCC)OCCC)OCCN
InChIInChI=1S/C22H49NO5P2/c1-5-13-25-21(26-14-6-2)29-18-9-10-20(24-17-12-23)11-19-30-22(27-15-7-3)28-16-8-4/h20-22,29-30H,5-19,23H2,1-4H3
InChIKeyKIAPIJMQPKYKIX-UHFFFAOYSA-N
XLogP5.13
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.13
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-dodecan-5-yloxyethanamine
CID 18672808
2-[1,6-bis(3,3-dimethoxypropylphosphanyl)hexan-3-yloxy]ethanamine
CID 87513101
2-[1,7-bis(3,3-diethoxypropylphosphanyl)heptan-3-yloxy]ethanamine
CID 87513692
3-pentoxyhexadecan-1-amine
CID 153320725
3-propoxyheptane
CID 91289422
2-propoxy-1-(2-propoxyethoxy)hexane
CID 91395495
2-octan-2-yloxyethanamine
CID 43127313
2-(1-aminohexan-2-yloxy)ethanol
CID 103376898
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
2-docosan-10-yloxyethanol
CID 173141834
4-methoxy-4-propoxybutan-1-amine
CID 173191706

Frequently Asked Questions

What is the IUPAC name of 2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine?
The IUPAC name of 2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine (CID 87763381) is 2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine.
What is the SMILES notation for 2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine?
The canonical SMILES for 2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine is CCCOC(OCCC)PCCCC(CCPC(OCCC)OCCC)OCCN.
What is the InChIKey of 2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine?
The InChIKey is KIAPIJMQPKYKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H49NO5P2/c1-5-13-25-21(26-14-6-2)29-18-9-10-20(24-17-12-23)11-19-30-22(27-15-7-3)28-16-8-4/h20-22,29-30H,5-19,23H2,1-4H3.
What are the key properties of 2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine?
2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine has a molecular weight of 469.58 g/mol, XLogP of 5.13, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,6-bis(dipropoxymethylphosphanyl)hexan-3-yloxy]ethanamine is sourced from PubChem (CID 87763381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).