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

C13H19NO3 — CID 43387899

IUPACN-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCCOCCNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H19NO3/c1-2-15-9-6-14-11-4-5-12-13(10-11)17-8-3-7-16-12/h4-5,10,14H,2-3,6-9H2,1H3
InChIKeyLABLEZVRYJJFHE-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.30
Rot. Bonds5

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

N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 43387899) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID43387899
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC NameN-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCCOCCNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H19NO3/c1-2-15-9-6-14-11-4-5-12-13(10-11)17-8-3-7-16-12/h4-5,10,14H,2-3,6-9H2,1H3
InChIKeyLABLEZVRYJJFHE-UHFFFAOYSA-N
XLogP2.30
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 60680266
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43807581
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107911339
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572
N-hexyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876640
N-decyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63487624
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxy-N-ethylpropan-1-amine
CID 105143404
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide
CID 77025813
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethoxyethyl)-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111862726

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 43387899) is N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is CCOCCNc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is LABLEZVRYJJFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-15-9-6-14-11-4-5-12-13(10-11)17-8-3-7-16-12/h4-5,10,14H,2-3,6-9H2,1H3.
What are the key properties of N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 237.30 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 43387899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).