O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine

C12H17NO3 — CID 117319909

IUPACO-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
SMILESCCc1cc2c(cc1CON)OCCCO2
InChIInChI=1S/C12H17NO3/c1-2-9-6-11-12(7-10(9)8-16-13)15-5-3-4-14-11/h6-7H,2-5,8,13H2,1H3
InChIKeyFVFHTRLCNJGGEM-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.80
Rot. Bonds3

About O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine

O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine (PubChem CID 117319909) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
PubChem CID117319909
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC NameO-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
SMILESCCc1cc2c(cc1CON)OCCCO2
InChIInChI=1S/C12H17NO3/c1-2-9-6-11-12(7-10(9)8-16-13)15-5-3-4-14-11/h6-7H,2-5,8,13H2,1H3
InChIKeyFVFHTRLCNJGGEM-UHFFFAOYSA-N
XLogP1.80
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]hydroxylamine
CID 117323149
1-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117371333
O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117372293
O-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117298628
O-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117298626
2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol
CID 117379576
O-[2-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethyl]hydroxylamine
CID 117391048
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
CID 81289628
O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117331328
4-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazol-5-amine
CID 117401942
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117381037

Frequently Asked Questions

What is the IUPAC name of O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine?
The IUPAC name of O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine (CID 117319909) is O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine.
What is the SMILES notation for O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine?
The canonical SMILES for O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine is CCc1cc2c(cc1CON)OCCCO2.
What is the InChIKey of O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine?
The InChIKey is FVFHTRLCNJGGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-9-6-11-12(7-10(9)8-16-13)15-5-3-4-14-11/h6-7H,2-5,8,13H2,1H3.
What are the key properties of O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine?
O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine has a molecular weight of 223.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine is sourced from PubChem (CID 117319909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).