1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine

C16H25NO2 — CID 43495241

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO2/c1-3-6-14(17-9-4-2)13-7-8-15-16(12-13)19-11-5-10-18-15/h7-8,12,14,17H,3-6,9-11H2,1-2H3
InChIKeyKENNNQVNHHDTTJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.69
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine (PubChem CID 43495241) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
PubChem CID43495241
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO2/c1-3-6-14(17-9-4-2)13-7-8-15-16(12-13)19-11-5-10-18-15/h7-8,12,14,17H,3-6,9-11H2,1-2H3
InChIKeyKENNNQVNHHDTTJ-UHFFFAOYSA-N
XLogP3.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxy-N-ethylpropan-1-amine
CID 105143404
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine
CID 105005676
N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine
CID 64612616
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(propylamino)propan-1-ol
CID 112510973
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107001092
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 105029671
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459
3-(2,3-dihydro-1-benzofuran-5-yl)-3-(propylamino)propan-1-ol
CID 65234969
6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728794
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine (CID 43495241) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine is CCCNC(CCC)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine?
The InChIKey is KENNNQVNHHDTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-6-14(17-9-4-2)13-7-8-15-16(12-13)19-11-5-10-18-15/h7-8,12,14,17H,3-6,9-11H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 43495241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).