3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol

C12H25NO2 — CID 106401805

IUPAC3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol
SMILESC=CCCOCCNCC(O)(CC)CC
InChIInChI=1S/C12H25NO2/c1-4-7-9-15-10-8-13-11-12(14,5-2)6-3/h4,13-14H,1,5-11H2,2-3H3
InChIKeyVWGAKXPEVWYQHU-UHFFFAOYSA-N
MW215.34 g/mol
LogP1.72
Rot. Bonds10

About 3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol

3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol (PubChem CID 106401805) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol
PubChem CID106401805
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol
SMILESC=CCCOCCNCC(O)(CC)CC
InChIInChI=1S/C12H25NO2/c1-4-7-9-15-10-8-13-11-12(14,5-2)6-3/h4,13-14H,1,5-11H2,2-3H3
InChIKeyVWGAKXPEVWYQHU-UHFFFAOYSA-N
XLogP1.72
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethyl-2-prop-2-enylmorpholine
CID 70214828
4-(Ethylaminomethyl)hepta-1,6-dien-4-ol
CID 87438837
4-[(2-Hydroxyethylamino)methyl]hepta-1,6-dien-4-ol
CID 88360206
(2R)-2-ethyl-2-prop-2-enylmorpholine
CID 146327256
Azane;2-ethyl-2-prop-2-enylmorpholine
CID 174744025
4-{1-[(3-Hydroxy-1-methylpropyl)amino]ethyl}-1,6-heptadien-4-ol trifluoroacetate (salt)
CID 56852463
3-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]pentan-3-ol
CID 65108084
3-[(Pent-4-enylamino)methyl]pentan-3-ol
CID 65111656
3-[(But-3-enylamino)methyl]pentan-3-ol
CID 65111710
1-(2-Methoxyethylamino)-2-methylpent-4-en-2-ol
CID 79733410
1-(2-Methoxyethylamino)-3-methylhex-5-en-3-ol
CID 79734894
4-[(But-3-enylamino)methyl]oxan-4-ol
CID 81131218

Frequently Asked Questions

What is the IUPAC name of 3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol?
The IUPAC name of 3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol (CID 106401805) is 3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol is C=CCCOCCNCC(O)(CC)CC.
What is the InChIKey of 3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol?
The InChIKey is VWGAKXPEVWYQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-4-7-9-15-10-8-13-11-12(14,5-2)6-3/h4,13-14H,1,5-11H2,2-3H3.
What are the key properties of 3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol?
3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol has a molecular weight of 215.34 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-but-3-enoxyethylamino)methyl]pentan-3-ol is sourced from PubChem (CID 106401805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).