2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine

C13H19NO2 — CID 117316293

IUPAC2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
SMILESCc1cc2c(cc1C(C)CN)OCCCO2
InChIInChI=1S/C13H19NO2/c1-9-6-12-13(16-5-3-4-15-12)7-11(9)10(2)8-14/h6-7,10H,3-5,8,14H2,1-2H3
InChIKeyOKNRWCFKGIQCCC-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.22
Rot. Bonds2

About 2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine

2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine (PubChem CID 117316293) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine.

Molecular Properties

Compound Name2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
PubChem CID117316293
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
SMILESCc1cc2c(cc1C(C)CN)OCCCO2
InChIInChI=1S/C13H19NO2/c1-9-6-12-13(16-5-3-4-15-12)7-11(9)10(2)8-14/h6-7,10H,3-5,8,14H2,1-2H3
InChIKeyOKNRWCFKGIQCCC-UHFFFAOYSA-N
XLogP2.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 142578042
7-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298496
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 117351497
2-cyclopentyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 82500943
N,2-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diamine
CID 116948739
(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanediamine
CID 116939189
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356342
2-ethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diamine
CID 116945494
2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483710
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117392870
(E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine
CID 117371420

Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
The IUPAC name of 2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine (CID 117316293) is 2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine.
What is the SMILES notation for 2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
The canonical SMILES for 2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine is Cc1cc2c(cc1C(C)CN)OCCCO2.
What is the InChIKey of 2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
The InChIKey is OKNRWCFKGIQCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-6-12-13(16-5-3-4-15-12)7-11(9)10(2)8-14/h6-7,10H,3-5,8,14H2,1-2H3.
What are the key properties of 2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine?
2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine has a molecular weight of 221.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine is sourced from PubChem (CID 117316293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).