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

C14H19NO3 — CID 43608361

IUPACN-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1cc2c(cc1NC1CCOCC1)OCCCO2
InChIInChI=1S/C14H19NO3/c1-6-17-13-3-2-12(10-14(13)18-7-1)15-11-4-8-16-9-5-11/h2-3,10-11,15H,1,4-9H2
InChIKeyYDLQPCWXAWUOGY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.44
Rot. Bonds2

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

N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 43608361) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID43608361
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1cc2c(cc1NC1CCOCC1)OCCCO2
InChIInChI=1S/C14H19NO3/c1-6-17-13-3-2-12(10-14(13)18-7-1)15-11-4-8-16-9-5-11/h2-3,10-11,15H,1,4-9H2
InChIKeyYDLQPCWXAWUOGY-UHFFFAOYSA-N
XLogP2.44
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 63332139
N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 65087519
N-(3-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193592
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine
CID 115145670
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1,3-diamine
CID 79462709
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine
CID 43609831
4-N-(oxan-4-yl)benzene-1,2,4-triamine
CID 106750455
N-(2,6-dioxaspiro[4.5]decan-9-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79902131
N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43173317
N-[4-(cyclopropylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112980041
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylpropyl)piperidin-4-amine
CID 103936249
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclopentan-1-ol
CID 60886680

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 43608361) is N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is c1cc2c(cc1NC1CCOCC1)OCCCO2.
What is the InChIKey of N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is YDLQPCWXAWUOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-6-17-13-3-2-12(10-14(13)18-7-1)15-11-4-8-16-9-5-11/h2-3,10-11,15H,1,4-9H2.
What are the key properties of N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 249.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 43608361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).