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

C16H25NO2 — CID 65300764

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine
SMILESCCNCCCCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO2/c1-2-17-10-5-3-4-7-14-8-9-15-16(13-14)19-12-6-11-18-15/h8-9,13,17H,2-7,10-12H2,1H3
InChIKeyOWOOZRBUTJSDNX-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.17
Rot. Bonds7

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

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine (PubChem CID 65300764) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine
PubChem CID65300764
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine
SMILESCCNCCCCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO2/c1-2-17-10-5-3-4-7-14-8-9-15-16(13-14)19-12-6-11-18-15/h8-9,13,17H,2-7,10-12H2,1H3
InChIKeyOWOOZRBUTJSDNX-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
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

6-(3,4-dihydro-2H-chromen-6-yl)-N-ethylhexan-1-amine
CID 65306061
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)pentan-1-amine
CID 65300712
5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine
CID 65305381
7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 54449265
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpropan-1-amine
CID 65446095
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 65309028
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 12543485
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine
CID 107294643
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-ethylpentan-1-amine
CID 65305304

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine (CID 65300764) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine is CCNCCCCCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine?
The InChIKey is OWOOZRBUTJSDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-2-17-10-5-3-4-7-14-8-9-15-16(13-14)19-12-6-11-18-15/h8-9,13,17H,2-7,10-12H2,1H3.
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine is sourced from PubChem (CID 65300764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).