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

C15H23NO3 — CID 103922577

IUPAC(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
SMILESCC[C@H](CO)NC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23NO3/c1-3-13(10-17)16-11(2)12-5-6-14-15(9-12)19-8-4-7-18-14/h5-6,9,11,13,16-17H,3-4,7-8,10H2,1-2H3/t11?,13-/m1/s1
InChIKeyLUQRGLKZRGDSLT-GLGOKHISSA-N
MW265.35 g/mol
LogP2.27
Rot. Bonds5

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

(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol (PubChem CID 103922577) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
PubChem CID103922577
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
SMILESCC[C@H](CO)NC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23NO3/c1-3-13(10-17)16-11(2)12-5-6-14-15(9-12)19-8-4-7-18-14/h5-6,9,11,13,16-17H,3-4,7-8,10H2,1-2H3/t11?,13-/m1/s1
InChIKeyLUQRGLKZRGDSLT-GLGOKHISSA-N
XLogP2.27
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine
CID 115723594
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
CID 62197066
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
CID 103786472
(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322864
N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 93033648
2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]butan-1-ol
CID 43207232
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
CID 79254425
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine
CID 43535500
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one
CID 82100610
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
CID 81389427
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81388204

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol?
The IUPAC name of (2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol (CID 103922577) is (2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol.
What is the SMILES notation for (2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol?
The canonical SMILES for (2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol is CC[C@H](CO)NC(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol?
The InChIKey is LUQRGLKZRGDSLT-GLGOKHISSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-13(10-17)16-11(2)12-5-6-14-15(9-12)19-8-4-7-18-14/h5-6,9,11,13,16-17H,3-4,7-8,10H2,1-2H3/t11?,13-/m1/s1.
What are the key properties of (2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol?
(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol has a molecular weight of 265.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol is sourced from PubChem (CID 103922577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).