3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol

C13H27NO4 — CID 114143474

IUPAC3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol
SMILESCCOC(CCNCC1(O)CCOC1C)OCC
InChIInChI=1S/C13H27NO4/c1-4-16-12(17-5-2)6-8-14-10-13(15)7-9-18-11(13)3/h11-12,14-15H,4-10H2,1-3H3
InChIKeyWFCXDUGHXSVDDY-UHFFFAOYSA-N
MW261.36 g/mol
LogP0.91
Rot. Bonds9

About 3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol

3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol (PubChem CID 114143474) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol
PubChem CID114143474
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol
SMILESCCOC(CCNCC1(O)CCOC1C)OCC
InChIInChI=1S/C13H27NO4/c1-4-16-12(17-5-2)6-8-14-10-13(15)7-9-18-11(13)3/h11-12,14-15H,4-10H2,1-3H3
InChIKeyWFCXDUGHXSVDDY-UHFFFAOYSA-N
XLogP0.91
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(2-ethylsulfonylethylamino)methyl]-2-methyloxolan-3-ol
CID 106101245
ethyl 2-[2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethoxy]acetate
CID 114143694
3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanoic acid
CID 106101058
methyl 3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylpropanoate
CID 106101091
2-methyl-3-[(oxan-4-ylmethylamino)methyl]oxolan-3-ol
CID 107268217
N-cyclopropyl-3-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]propanamide
CID 106101015
3-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methyloxolan-3-ol
CID 106100165
3-[(1-methoxybutan-2-ylamino)methyl]-2-methyloxolan-3-ol
CID 107270775
2-methyl-3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]oxolan-3-ol
CID 106101046
4-[1-hydroxy-2-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]ethyl]benzonitrile
CID 106100983
3-[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]methyl]-2-methyloxolan-3-ol
CID 107270579
2-methyl-3-[[(4-propan-2-ylmorpholin-2-yl)methylamino]methyl]oxolan-3-ol
CID 106101133

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol (CID 114143474) is 3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol is CCOC(CCNCC1(O)CCOC1C)OCC.
What is the InChIKey of 3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol?
The InChIKey is WFCXDUGHXSVDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-4-16-12(17-5-2)6-8-14-10-13(15)7-9-18-11(13)3/h11-12,14-15H,4-10H2,1-3H3.
What are the key properties of 3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol?
3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol has a molecular weight of 261.36 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-diethoxypropylamino)methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 114143474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).