4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol

C13H21NO3 — CID 58027578

IUPAC4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol
SMILESNCCC(O)c1cccc(OCCCCO)c1
InChIInChI=1S/C13H21NO3/c14-7-6-13(16)11-4-3-5-12(10-11)17-9-2-1-8-15/h3-5,10,13,15-16H,1-2,6-9,14H2
InChIKeyVLLIXBMKTFZQBM-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.22
Rot. Bonds8

About 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol

4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol (PubChem CID 58027578) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol
PubChem CID58027578
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol
SMILESNCCC(O)c1cccc(OCCCCO)c1
InChIInChI=1S/C13H21NO3/c14-7-6-13(16)11-4-3-5-12(10-11)17-9-2-1-8-15/h3-5,10,13,15-16H,1-2,6-9,14H2
InChIKeyVLLIXBMKTFZQBM-UHFFFAOYSA-N
XLogP1.22
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.22
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 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol?
The IUPAC name of 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol (CID 58027578) is 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol.
What is the SMILES notation for 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol?
The canonical SMILES for 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol is NCCC(O)c1cccc(OCCCCO)c1.
What is the InChIKey of 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol?
The InChIKey is VLLIXBMKTFZQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c14-7-6-13(16)11-4-3-5-12(10-11)17-9-2-1-8-15/h3-5,10,13,15-16H,1-2,6-9,14H2.
What are the key properties of 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol?
4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol has a molecular weight of 239.31 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butan-1-ol is sourced from PubChem (CID 58027578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).