2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine

C15H21ClN2O3 — CID 62986904

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine
SMILESNCC(c1cc(Cl)c2c(c1)OCCO2)N1CCCOCC1
InChIInChI=1S/C15H21ClN2O3/c16-12-8-11(9-14-15(12)21-7-6-20-14)13(10-17)18-2-1-4-19-5-3-18/h8-9,13H,1-7,10,17H2
InChIKeyJEIBOJWRAIAHKS-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.83
Rot. Bonds3

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine (PubChem CID 62986904) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine
PubChem CID62986904
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine
SMILESNCC(c1cc(Cl)c2c(c1)OCCO2)N1CCCOCC1
InChIInChI=1S/C15H21ClN2O3/c16-12-8-11(9-14-15(12)21-7-6-20-14)13(10-17)18-2-1-4-19-5-3-18/h8-9,13H,1-7,10,17H2
InChIKeyJEIBOJWRAIAHKS-UHFFFAOYSA-N
XLogP1.83
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine with MolForge

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Related Compounds

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine
CID 63622574
2-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanamine
CID 65021633
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiomorpholin-4-ylethanamine
CID 43326867
2-(2,3-dihydro-1-benzofuran-5-yl)-2-morpholin-4-ylethanamine
CID 43804461
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine
CID 120509310
2-(1,4-oxazepan-4-yl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 62988305
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile
CID 43802766
2-(4-ethoxyphenyl)-2-(1,4-oxazepan-4-yl)ethanamine
CID 55152004
3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528915
3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid
CID 64527595
2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid
CID 43803331
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine
CID 43263222

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine (CID 62986904) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine is NCC(c1cc(Cl)c2c(c1)OCCO2)N1CCCOCC1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
The InChIKey is JEIBOJWRAIAHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c16-12-8-11(9-14-15(12)21-7-6-20-14)13(10-17)18-2-1-4-19-5-3-18/h8-9,13H,1-7,10,17H2.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine has a molecular weight of 312.80 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine is sourced from PubChem (CID 62986904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).