5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol

C14H23NO3 — CID 58027604

IUPAC5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol
SMILESNCCC(O)c1cccc(OCCCCCO)c1
InChIInChI=1S/C14H23NO3/c15-8-7-14(17)12-5-4-6-13(11-12)18-10-3-1-2-9-16/h4-6,11,14,16-17H,1-3,7-10,15H2
InChIKeyQUJJRUASXFHCKJ-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.61
Rot. Bonds9

About 5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol

5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol (PubChem CID 58027604) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol.

Molecular Properties

Compound Name5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol
PubChem CID58027604
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol
SMILESNCCC(O)c1cccc(OCCCCCO)c1
InChIInChI=1S/C14H23NO3/c15-8-7-14(17)12-5-4-6-13(11-12)18-10-3-1-2-9-16/h4-6,11,14,16-17H,1-3,7-10,15H2
InChIKeyQUJJRUASXFHCKJ-UHFFFAOYSA-N
XLogP1.61
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol?
The IUPAC name of 5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol (CID 58027604) is 5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol.
What is the SMILES notation for 5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol?
The canonical SMILES for 5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol is NCCC(O)c1cccc(OCCCCCO)c1.
What is the InChIKey of 5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol?
The InChIKey is QUJJRUASXFHCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c15-8-7-14(17)12-5-4-6-13(11-12)18-10-3-1-2-9-16/h4-6,11,14,16-17H,1-3,7-10,15H2.
What are the key properties of 5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol?
5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol has a molecular weight of 253.34 g/mol, XLogP of 1.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-amino-1-hydroxypropyl)phenoxy]pentan-1-ol is sourced from PubChem (CID 58027604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).