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

C16H25NO2 — CID 43482082

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
SMILESCNC(CC(C)(C)C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO2/c1-16(2,3)11-13(17-4)12-6-7-14-15(10-12)19-9-5-8-18-14/h6-7,10,13,17H,5,8-9,11H2,1-4H3
InChIKeyOGERQRIDNDHUSS-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.54
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine (PubChem CID 43482082) 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,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
PubChem CID43482082
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
SMILESCNC(CC(C)(C)C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO2/c1-16(2,3)11-13(17-4)12-6-7-14-15(10-12)19-9-5-8-18-14/h6-7,10,13,17H,5,8-9,11H2,1-4H3
InChIKeyOGERQRIDNDHUSS-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxy-N,3-dimethylbutan-1-amine
CID 103026386
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine
CID 116950300
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116661434
1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950084
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 105023810
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-N-methylpropan-1-amine
CID 55115956
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine (CID 43482082) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine is CNC(CC(C)(C)C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine?
The InChIKey is OGERQRIDNDHUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-16(2,3)11-13(17-4)12-6-7-14-15(10-12)19-9-5-8-18-14/h6-7,10,13,17H,5,8-9,11H2,1-4H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 3.54, 3 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,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 43482082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).