6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C14H19NO3 — CID 117376486

IUPAC6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESCC(N)C1(c2c(O)ccc3c2OCCCO3)CC1
InChIInChI=1S/C14H19NO3/c1-9(15)14(5-6-14)12-10(16)3-4-11-13(12)18-8-2-7-17-11/h3-4,9,16H,2,5-8,15H2,1H3
InChIKeyIGVJOCRMAZAYBU-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.93
Rot. Bonds2

About 6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 117376486) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID117376486
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESCC(N)C1(c2c(O)ccc3c2OCCCO3)CC1
InChIInChI=1S/C14H19NO3/c1-9(15)14(5-6-14)12-10(16)3-4-11-13(12)18-8-2-7-17-11/h3-4,9,16H,2,5-8,15H2,1H3
InChIKeyIGVJOCRMAZAYBU-UHFFFAOYSA-N
XLogP1.93
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]ethanamine
CID 117346753
6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376057
6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117342273
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117480230
1-[1-(5-fluoro-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine
CID 117319414
2-[1-(1-aminoethyl)cyclopropyl]-3,4-dimethylphenol
CID 117293806
6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321993
1-[1-(5-methyl-2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]ethanamine
CID 117309972
1-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropyl]ethanamine
CID 117422974
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine
CID 68796634
1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117497116

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 117376486) is 6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is CC(N)C1(c2c(O)ccc3c2OCCCO3)CC1.
What is the InChIKey of 6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is IGVJOCRMAZAYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(15)14(5-6-14)12-10(16)3-4-11-13(12)18-8-2-7-17-11/h3-4,9,16H,2,5-8,15H2,1H3.
What are the key properties of 6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 249.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 117376486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).