3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine

C14H21NO2 — CID 117343355

IUPAC3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
SMILESCCc1c(CCCN)ccc2c1OCCCO2
InChIInChI=1S/C14H21NO2/c1-2-12-11(5-3-8-15)6-7-13-14(12)17-10-4-9-16-13/h6-7H,2-5,8-10,15H2,1H3
InChIKeyZKICNNDIAJGYAT-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.30
Rot. Bonds4

About 3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine

3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine (PubChem CID 117343355) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine.

Molecular Properties

Compound Name3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
PubChem CID117343355
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
SMILESCCc1c(CCCN)ccc2c1OCCCO2
InChIInChI=1S/C14H21NO2/c1-2-12-11(5-3-8-15)6-7-13-14(12)17-10-4-9-16-13/h6-7H,2-5,8-10,15H2,1H3
InChIKeyZKICNNDIAJGYAT-UHFFFAOYSA-N
XLogP2.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356326
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117483666
4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413721
4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117379157
2-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117297595
1-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117338688
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117319788
2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
CID 117440973
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-1-amine
CID 117406699
2-(4-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117284510
9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117376028
[1-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methanamine
CID 117371101

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
The IUPAC name of 3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine (CID 117343355) is 3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine.
What is the SMILES notation for 3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
The canonical SMILES for 3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine is CCc1c(CCCN)ccc2c1OCCCO2.
What is the InChIKey of 3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
The InChIKey is ZKICNNDIAJGYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-12-11(5-3-8-15)6-7-13-14(12)17-10-4-9-16-13/h6-7H,2-5,8-10,15H2,1H3.
What are the key properties of 3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine is sourced from PubChem (CID 117343355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).