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

C16H25NO2 — CID 82461321

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine
SMILESCCCCCCNCC1CCOc2ccccc2O1
InChIInChI=1S/C16H25NO2/c1-2-3-4-7-11-17-13-14-10-12-18-15-8-5-6-9-16(15)19-14/h5-6,8-9,14,17H,2-4,7,10-13H2,1H3
InChIKeyIGCJGIJQIPUDMH-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.39
Rot. Bonds7

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine (PubChem CID 82461321) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine
PubChem CID82461321
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine
SMILESCCCCCCNCC1CCOc2ccccc2O1
InChIInChI=1S/C16H25NO2/c1-2-3-4-7-11-17-13-14-10-12-18-15-8-5-6-9-16(15)19-14/h5-6,8-9,14,17H,2-4,7,10-13H2,1H3
InChIKeyIGCJGIJQIPUDMH-UHFFFAOYSA-N
XLogP3.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.39
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)-3-methylbutan-1-amine
CID 82461346
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)nonan-1-amine
CID 63492046
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)propane-1,3-diamine
CID 10680551
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)nonan-2-amine
CID 43130020
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
CID 51885405
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride
CID 139774391
1-(3,4-dihydro-2H-chromen-4-yl)-N-propylheptan-1-amine
CID 65409887

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine (CID 82461321) is N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine is CCCCCCNCC1CCOc2ccccc2O1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine?
The InChIKey is IGCJGIJQIPUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-2-3-4-7-11-17-13-14-10-12-18-15-8-5-6-9-16(15)19-14/h5-6,8-9,14,17H,2-4,7,10-13H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 3.39, 7 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)hexan-1-amine is sourced from PubChem (CID 82461321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).