4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine

C14H24N2O3 — CID 143786000

IUPAC4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine
SMILESCN.NCCC(O)c1cccc(OCCCC=O)c1
InChIInChI=1S/C13H19NO3.CH5N/c14-7-6-13(16)11-4-3-5-12(10-11)17-9-2-1-8-15;1-2/h3-5,8,10,13,16H,1-2,6-7,9,14H2;2H2,1H3
InChIKeyHKGOXFUQZMTGJC-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.00
Rot. Bonds8

About 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine

4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine (PubChem CID 143786000) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine.

Molecular Properties

Compound Name4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine
PubChem CID143786000
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine
SMILESCN.NCCC(O)c1cccc(OCCCC=O)c1
InChIInChI=1S/C13H19NO3.CH5N/c14-7-6-13(16)11-4-3-5-12(10-11)17-9-2-1-8-15;1-2/h3-5,8,10,13,16H,1-2,6-7,9,14H2;2H2,1H3
InChIKeyHKGOXFUQZMTGJC-UHFFFAOYSA-N
XLogP1.00
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]butanal;methanamine?
The IUPAC name of 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine (CID 143786000) is 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine.
What is the SMILES notation for 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine?
The canonical SMILES for 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine is CN.NCCC(O)c1cccc(OCCCC=O)c1.
What is the InChIKey of 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine?
The InChIKey is HKGOXFUQZMTGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.CH5N/c14-7-6-13(16)11-4-3-5-12(10-11)17-9-2-1-8-15;1-2/h3-5,8,10,13,16H,1-2,6-7,9,14H2;2H2,1H3.
What are the key properties of 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine?
4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine has a molecular weight of 268.36 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine is sourced from PubChem (CID 143786000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).