[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol

C15H21NO3 — CID 115733325

IUPAC[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol
SMILESOCC1(NCc2cccc3c2OCCCO3)CCC1
InChIInChI=1S/C15H21NO3/c17-11-15(6-2-7-15)16-10-12-4-1-5-13-14(12)19-9-3-8-18-13/h1,4-5,16-17H,2-3,6-11H2
InChIKeyQGKMYTXHRMURAO-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.85
Rot. Bonds4

About [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol

[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol (PubChem CID 115733325) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol
PubChem CID115733325
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol
SMILESOCC1(NCc2cccc3c2OCCCO3)CCC1
InChIInChI=1S/C15H21NO3/c17-11-15(6-2-7-15)16-10-12-4-1-5-13-14(12)19-9-3-8-18-13/h1,4-5,16-17H,2-3,6-11H2
InChIKeyQGKMYTXHRMURAO-UHFFFAOYSA-N
XLogP1.85
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol
CID 115763090
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210790
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexan-1-ol
CID 103924139
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]cyclobutyl]methanol
CID 115733349
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266965
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methyloxan-3-amine
CID 103897407
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351879

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol?
The IUPAC name of [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol (CID 115733325) is [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol.
What is the SMILES notation for [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol?
The canonical SMILES for [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol is OCC1(NCc2cccc3c2OCCCO3)CCC1.
What is the InChIKey of [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol?
The InChIKey is QGKMYTXHRMURAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c17-11-15(6-2-7-15)16-10-12-4-1-5-13-14(12)19-9-3-8-18-13/h1,4-5,16-17H,2-3,6-11H2.
What are the key properties of [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol?
[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol has a molecular weight of 263.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol is sourced from PubChem (CID 115733325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).