1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine

C14H15ClN2O3 — CID 114420256

IUPAC1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine
SMILESCC(N)c1cc(-c2cc(Cl)c3c(c2)OCCCO3)no1
InChIInChI=1S/C14H15ClN2O3/c1-8(16)12-7-11(17-20-12)9-5-10(15)14-13(6-9)18-3-2-4-19-14/h5-8H,2-4,16H2,1H3
InChIKeyUNSVGQNSAKOOMC-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.18
Rot. Bonds2

About 1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine

1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine (PubChem CID 114420256) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine
PubChem CID114420256
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine
SMILESCC(N)c1cc(-c2cc(Cl)c3c(c2)OCCCO3)no1
InChIInChI=1S/C14H15ClN2O3/c1-8(16)12-7-11(17-20-12)9-5-10(15)14-13(6-9)18-3-2-4-19-14/h5-8H,2-4,16H2,1H3
InChIKeyUNSVGQNSAKOOMC-UHFFFAOYSA-N
XLogP3.18
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine with MolForge

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Related Compounds

4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine
CID 62483384
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 61282663
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-yl]propan-1-amine
CID 106223951
1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine
CID 82772106
4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propyl-1,3-thiazol-5-amine
CID 62081862
4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propan-2-ylimidazole-1,5-diamine
CID 62507933
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559308
5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
CID 80645898
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
CID 62250437
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 43143778
4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine
CID 66313071

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine?
The IUPAC name of 1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine (CID 114420256) is 1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine.
What is the SMILES notation for 1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine?
The canonical SMILES for 1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine is CC(N)c1cc(-c2cc(Cl)c3c(c2)OCCCO3)no1.
What is the InChIKey of 1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine?
The InChIKey is UNSVGQNSAKOOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-8(16)12-7-11(17-20-12)9-5-10(15)14-13(6-9)18-3-2-4-19-14/h5-8H,2-4,16H2,1H3.
What are the key properties of 1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine?
1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine has a molecular weight of 294.74 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine is sourced from PubChem (CID 114420256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).