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

C14H19NO3 — CID 115763090

IUPAC[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol
SMILESOCC1(NCc2cccc3c2OCCCO3)CC1
InChIInChI=1S/C14H19NO3/c16-10-14(5-6-14)15-9-11-3-1-4-12-13(11)18-8-2-7-17-12/h1,3-4,15-16H,2,5-10H2
InChIKeyABSIZZJCSVOZBJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.46
Rot. Bonds4

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

[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol (PubChem CID 115763090) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol
PubChem CID115763090
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol
SMILESOCC1(NCc2cccc3c2OCCCO3)CC1
InChIInChI=1S/C14H19NO3/c16-10-14(5-6-14)15-9-11-3-1-4-12-13(11)18-8-2-7-17-12/h1,3-4,15-16H,2,5-10H2
InChIKeyABSIZZJCSVOZBJ-UHFFFAOYSA-N
XLogP1.46
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol
CID 115733325
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
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methyloxan-3-amine
CID 103897407
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)thiadiazol-5-amine
CID 107234461
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol
CID 117297659
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266965
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

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol?
The IUPAC name of [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol (CID 115763090) is [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol.
What is the SMILES notation for [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol?
The canonical SMILES for [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol is OCC1(NCc2cccc3c2OCCCO3)CC1.
What is the InChIKey of [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol?
The InChIKey is ABSIZZJCSVOZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-10-14(5-6-14)15-9-11-3-1-4-12-13(11)18-8-2-7-17-12/h1,3-4,15-16H,2,5-10H2.
What are the key properties of [1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol?
[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol has a molecular weight of 249.31 g/mol, XLogP of 1.46, 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)cyclopropyl]methanol is sourced from PubChem (CID 115763090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).