N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine

C16H23NO2 — CID 43489563

IUPACN-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCCO2)C1CCC1
InChIInChI=1S/C16H23NO2/c1-2-17-16(12-5-3-6-12)13-7-8-14-15(11-13)19-10-4-9-18-14/h7-8,11-12,16-17H,2-6,9-10H2,1H3
InChIKeyOPZYHJXFFIOMPP-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.30
Rot. Bonds4

About N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine

N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine (PubChem CID 43489563) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
PubChem CID43489563
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC NameN-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCCO2)C1CCC1
InChIInChI=1S/C16H23NO2/c1-2-17-16(12-5-3-6-12)13-7-8-14-15(11-13)19-10-4-9-18-14/h7-8,11-12,16-17H,2-6,9-10H2,1H3
InChIKeyOPZYHJXFFIOMPP-UHFFFAOYSA-N
XLogP3.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 62587740
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 43490475
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(oxan-2-yl)methyl]ethanamine
CID 62215137
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001028
2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 62116838
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine
CID 43489566
[cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydrazine
CID 105204466
N-[cyclohexyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]ethanamine
CID 107293750
[2,3-dihydro-1,4-benzodioxin-6-yl-(3-ethylcyclohexyl)methyl]hydrazine
CID 105232982
N-[cyclohexyl(3,4-dihydro-2H-chromen-6-yl)methyl]propan-1-amine
CID 63503431
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine
CID 103987161
[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methylcyclopentyl)methyl]hydrazine
CID 107193810

Frequently Asked Questions

What is the IUPAC name of N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine?
The IUPAC name of N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine (CID 43489563) is N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine.
What is the SMILES notation for N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine?
The canonical SMILES for N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)OCCCO2)C1CCC1.
What is the InChIKey of N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine?
The InChIKey is OPZYHJXFFIOMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-17-16(12-5-3-6-12)13-7-8-14-15(11-13)19-10-4-9-18-14/h7-8,11-12,16-17H,2-6,9-10H2,1H3.
What are the key properties of N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine?
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine has a molecular weight of 261.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine is sourced from PubChem (CID 43489563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).