1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol

C17H26N2O4 — CID 3704457

IUPAC1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol
SMILESCC(=NOCC(O)CNC(C)(C)C)C1COc2ccccc2O1
InChIInChI=1S/C17H26N2O4/c1-12(19-22-10-13(20)9-18-17(2,3)4)16-11-21-14-7-5-6-8-15(14)23-16/h5-8,13,16,18,20H,9-11H2,1-4H3
InChIKeyBOGPAWJRKIXIOO-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.97
Rot. Bonds6

About 1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol

1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol (PubChem CID 3704457) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol
PubChem CID3704457
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol
SMILESCC(=NOCC(O)CNC(C)(C)C)C1COc2ccccc2O1
InChIInChI=1S/C17H26N2O4/c1-12(19-22-10-13(20)9-18-17(2,3)4)16-11-21-14-7-5-6-8-15(14)23-16/h5-8,13,16,18,20H,9-11H2,1-4H3
InChIKeyBOGPAWJRKIXIOO-UHFFFAOYSA-N
XLogP1.97
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-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

1-(tert-butylamino)-3-[(E)-1-(1H-indol-3-yl)ethylideneamino]oxypropan-2-ol
CID 136504195
1-(2-adamantylideneamino)oxy-3-(tert-butylamino)propan-2-ol
CID 574454
tert-butyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methyl-3-oxopropanoate
CID 66339440
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47932758
methyl 2,3-dihydro-1,4-benzodioxine-3-carboximidate
CID 65351667
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 2464845
(2R)-1-(tert-butylamino)-3-[[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino]oxypropan-2-ol
CID 129437551
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol (CID 3704457) is 1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol is CC(=NOCC(O)CNC(C)(C)C)C1COc2ccccc2O1.
What is the InChIKey of 1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol?
The InChIKey is BOGPAWJRKIXIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-12(19-22-10-13(20)9-18-17(2,3)4)16-11-21-14-7-5-6-8-15(14)23-16/h5-8,13,16,18,20H,9-11H2,1-4H3.
What are the key properties of 1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol?
1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol has a molecular weight of 322.41 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol is sourced from PubChem (CID 3704457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).