N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine

C12H16BrNO3 — CID 117486449

IUPACN-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
SMILESCC(C)c1c(CNO)cc(Br)c2c1OCCO2
InChIInChI=1S/C12H16BrNO3/c1-7(2)10-8(6-14-15)5-9(13)11-12(10)17-4-3-16-11/h5,7,14-15H,3-4,6H2,1-2H3
InChIKeyHZVDGSRFLRUTIB-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.82
Rot. Bonds3

About N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine

N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine (PubChem CID 117486449) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameN-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
PubChem CID117486449
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC NameN-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
SMILESCC(C)c1c(CNO)cc(Br)c2c1OCCO2
InChIInChI=1S/C12H16BrNO3/c1-7(2)10-8(6-14-15)5-9(13)11-12(10)17-4-3-16-11/h5,7,14-15H,3-4,6H2,1-2H3
InChIKeyHZVDGSRFLRUTIB-UHFFFAOYSA-N
XLogP2.82
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117486448
1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117485013
N-[(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117437423
2-(7-bromo-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117485132
N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117464987
2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117484960
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine
CID 117461082
N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117403820
6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117484756
N-[[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]methyl]hydroxylamine
CID 117323156
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055

Frequently Asked Questions

What is the IUPAC name of N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine?
The IUPAC name of N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine (CID 117486449) is N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine.
What is the SMILES notation for N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine?
The canonical SMILES for N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine is CC(C)c1c(CNO)cc(Br)c2c1OCCO2.
What is the InChIKey of N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine?
The InChIKey is HZVDGSRFLRUTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-7(2)10-8(6-14-15)5-9(13)11-12(10)17-4-3-16-11/h5,7,14-15H,3-4,6H2,1-2H3.
What are the key properties of N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine?
N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine has a molecular weight of 302.17 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine is sourced from PubChem (CID 117486449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).