N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine

C15H23NO2 — CID 82461346

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine
SMILESCC(C)CCNCC1CCOc2ccccc2O1
InChIInChI=1S/C15H23NO2/c1-12(2)7-9-16-11-13-8-10-17-14-5-3-4-6-15(14)18-13/h3-6,12-13,16H,7-11H2,1-2H3
InChIKeyOFKQCLMOMQSOMF-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.85
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine (PubChem CID 82461346) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine
PubChem CID82461346
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine
SMILESCC(C)CCNCC1CCOc2ccccc2O1
InChIInChI=1S/C15H23NO2/c1-12(2)7-9-16-11-13-8-10-17-14-5-3-4-6-15(14)18-13/h3-6,12-13,16H,7-11H2,1-2H3
InChIKeyOFKQCLMOMQSOMF-UHFFFAOYSA-N
XLogP2.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine
CID 82461321
1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-methylmethanamine
CID 82527508
1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 82461345
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine
CID 83960709
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylbutan-1-amine
CID 66363121
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine
CID 125480047
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N-(3-methylbutyl)acetamide
CID 61487190
4-(3,4-dihydro-2H-chromen-4-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 104772524
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
CID 51885405

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine (CID 82461346) is N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine is CC(C)CCNCC1CCOc2ccccc2O1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine?
The InChIKey is OFKQCLMOMQSOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-12(2)7-9-16-11-13-8-10-17-14-5-3-4-6-15(14)18-13/h3-6,12-13,16H,7-11H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine has a molecular weight of 249.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 82461346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).