3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol

C12H23N2O2P — CID 67830629

IUPAC3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol
SMILESCCC(n1ccnc1)P(CCCO)CCCO
InChIInChI=1S/C12H23N2O2P/c1-2-12(14-6-5-13-11-14)17(9-3-7-15)10-4-8-16/h5-6,11-12,15-16H,2-4,7-10H2,1H3
InChIKeyPBOCLNVBRFKMPE-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.04
Rot. Bonds9

About 3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol

3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol (PubChem CID 67830629) has the molecular formula C12H23N2O2P and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol.

Molecular Properties

Compound Name3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol
PubChem CID67830629
Molecular FormulaC12H23N2O2P
Molecular Weight258.30 g/mol
Exact Mass258.15
IUPAC Name3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol
SMILESCCC(n1ccnc1)P(CCCO)CCCO
InChIInChI=1S/C12H23N2O2P/c1-2-12(14-6-5-13-11-14)17(9-3-7-15)10-4-8-16/h5-6,11-12,15-16H,2-4,7-10H2,1H3
InChIKeyPBOCLNVBRFKMPE-UHFFFAOYSA-N
XLogP2.04
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol?
The IUPAC name of 3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol (CID 67830629) is 3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol.
What is the SMILES notation for 3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol?
The canonical SMILES for 3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol is CCC(n1ccnc1)P(CCCO)CCCO.
What is the InChIKey of 3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol?
The InChIKey is PBOCLNVBRFKMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2O2P/c1-2-12(14-6-5-13-11-14)17(9-3-7-15)10-4-8-16/h5-6,11-12,15-16H,2-4,7-10H2,1H3.
What are the key properties of 3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol?
3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol has a molecular weight of 258.30 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropyl(1-imidazol-1-ylpropyl)phosphanyl]propan-1-ol is sourced from PubChem (CID 67830629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).