1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol

C17H27NO3 — CID 103779715

IUPAC1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO3/c1-12(2)9-15(19)11-18-13(3)14-5-6-16-17(10-14)21-8-4-7-20-16/h5-6,10,12-13,15,18-19H,4,7-9,11H2,1-3H3
InChIKeyLSIMPHJDYQPXQJ-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.91
Rot. Bonds6

About 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol

1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol (PubChem CID 103779715) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol.

Molecular Properties

Compound Name1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol
PubChem CID103779715
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO3/c1-12(2)9-15(19)11-18-13(3)14-5-6-16-17(10-14)21-8-4-7-20-16/h5-6,10,12-13,15,18-19H,4,7-9,11H2,1-3H3
InChIKeyLSIMPHJDYQPXQJ-UHFFFAOYSA-N
XLogP2.91
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol with MolForge

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-4-methylpentan-2-ol
CID 107152410
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 42938180
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110905094
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-methylbutan-1-ol
CID 66089700
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43720112
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol
CID 103783371
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethylcyclopropyl)methyl]ethanamine
CID 103903089
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol
CID 103904784

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol?
The IUPAC name of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol (CID 103779715) is 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol.
What is the SMILES notation for 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol?
The canonical SMILES for 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol is CC(C)CC(O)CNC(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol?
The InChIKey is LSIMPHJDYQPXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(2)9-15(19)11-18-13(3)14-5-6-16-17(10-14)21-8-4-7-20-16/h5-6,10,12-13,15,18-19H,4,7-9,11H2,1-3H3.
What are the key properties of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol?
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol has a molecular weight of 293.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol is sourced from PubChem (CID 103779715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).