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

C13H17NO3 — CID 63332139

IUPACN-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1cc2c(cc1NC1CCOC1)OCCCO2
InChIInChI=1S/C13H17NO3/c1-5-16-12-3-2-10(8-13(12)17-6-1)14-11-4-7-15-9-11/h2-3,8,11,14H,1,4-7,9H2
InChIKeyZEUQMOTVOBOPPI-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.05
Rot. Bonds2

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

N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 63332139) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID63332139
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1cc2c(cc1NC1CCOC1)OCCCO2
InChIInChI=1S/C13H17NO3/c1-5-16-12-3-2-10(8-13(12)17-6-1)14-11-4-7-15-9-11/h2-3,8,11,14H,1,4-7,9H2
InChIKeyZEUQMOTVOBOPPI-UHFFFAOYSA-N
XLogP2.05
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.05
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-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43608361
2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine
CID 63335531
N-(3,5-difluorophenyl)oxolan-3-amine
CID 63331468
N-(3-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193592
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131628
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
4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile
CID 107788481
N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 65087519
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
2-amino-5-(oxolan-3-ylamino)benzamide
CID 80713796

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 63332139) is N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is c1cc2c(cc1NC1CCOC1)OCCCO2.
What is the InChIKey of N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is ZEUQMOTVOBOPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-5-16-12-3-2-10(8-13(12)17-6-1)14-11-4-7-15-9-11/h2-3,8,11,14H,1,4-7,9H2.
What are the key properties of N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 235.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 63332139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).