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

C17H27NO3 — CID 103786472

IUPAC3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
SMILESCC(NC(CCO)C(C)C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO3/c1-12(2)15(7-8-19)18-13(3)14-5-6-16-17(11-14)21-10-4-9-20-16/h5-6,11-13,15,18-19H,4,7-10H2,1-3H3
InChIKeyZZVOXCKMUZCYRH-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.91
Rot. Bonds6

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

3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol (PubChem CID 103786472) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
PubChem CID103786472
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
SMILESCC(NC(CCO)C(C)C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO3/c1-12(2)15(7-8-19)18-13(3)14-5-6-16-17(11-14)21-10-4-9-20-16/h5-6,11-13,15,18-19H,4,7-10H2,1-3H3
InChIKeyZZVOXCKMUZCYRH-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 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol with MolForge

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
CID 79254425
(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
CID 103922577
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
CID 62197066
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603
3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol
CID 83176796
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-methylbutan-1-ol
CID 66089700
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266
(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322864
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine
CID 43535500
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol
CID 66137331
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol?
The IUPAC name of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol (CID 103786472) is 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol is CC(NC(CCO)C(C)C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol?
The InChIKey is ZZVOXCKMUZCYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(2)15(7-8-19)18-13(3)14-5-6-16-17(11-14)21-10-4-9-20-16/h5-6,11-13,15,18-19H,4,7-10H2,1-3H3.
What are the key properties of 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol?
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-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 3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 103786472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).