3-hydroxypentanal;methanamine

C8H25N3O2 — CID 174648159

IUPAC3-hydroxypentanal;methanamine
SMILESCCC(O)CC=O.CN.CN.CN
InChIInChI=1S/C5H10O2.3CH5N/c1-2-5(7)3-4-6;3*1-2/h4-5,7H,2-3H2,1H3;3*2H2,1H3
InChIKeyYXUXULWRUDUBNY-UHFFFAOYSA-N
MW195.31 g/mol
LogP-0.93
Rot. Bonds3

About 3-hydroxypentanal;methanamine

3-hydroxypentanal;methanamine (PubChem CID 174648159) has the molecular formula C8H25N3O2 and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-hydroxypentanal;methanamine.

Molecular Properties

Compound Name3-hydroxypentanal;methanamine
PubChem CID174648159
Molecular FormulaC8H25N3O2
Molecular Weight195.31 g/mol
Exact Mass195.19
IUPAC Name3-hydroxypentanal;methanamine
SMILESCCC(O)CC=O.CN.CN.CN
InChIInChI=1S/C5H10O2.3CH5N/c1-2-5(7)3-4-6;3*1-2/h4-5,7H,2-3H2,1H3;3*2H2,1H3
InChIKeyYXUXULWRUDUBNY-UHFFFAOYSA-N
XLogP-0.93
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-2-methylbutanal;3-hydroxypentanal
CID 87928831
(3R,4S)-3,4-dihydroxyhexanal
CID 59992906
3,5,7-trihydroxyoctanal
CID 164710591
(3S)-3-hydroxyheptanal
CID 15258469
3-hydroxy-6-methylsulfonyloctanal
CID 123747291
3-hydroxyheptadecanal
CID 15268158
hex-5-en-3-ol
CID 158321330
(3S)-hex-5-en-3-ol
CID 10749148
pentan-3-ol
CID 11428
(3R,4R)-3,4-dihydroxyhexanedial
CID 130673483
ethyl 2-hydroxy-4-oxobutanoate
CID 78382664
(3S,4R)-3-fluoro-4-hydroxypentanal
CID 89287847

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypentanal;methanamine?
The IUPAC name of 3-hydroxypentanal;methanamine (CID 174648159) is 3-hydroxypentanal;methanamine.
What is the SMILES notation for 3-hydroxypentanal;methanamine?
The canonical SMILES for 3-hydroxypentanal;methanamine is CCC(O)CC=O.CN.CN.CN.
What is the InChIKey of 3-hydroxypentanal;methanamine?
The InChIKey is YXUXULWRUDUBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.3CH5N/c1-2-5(7)3-4-6;3*1-2/h4-5,7H,2-3H2,1H3;3*2H2,1H3.
What are the key properties of 3-hydroxypentanal;methanamine?
3-hydroxypentanal;methanamine has a molecular weight of 195.31 g/mol, XLogP of -0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypentanal;methanamine is sourced from PubChem (CID 174648159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).