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

C12H16ClNO3 — CID 117397778

IUPACO-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
SMILESCC(C)c1c(CON)cc(Cl)c2c1OCCO2
InChIInChI=1S/C12H16ClNO3/c1-7(2)10-8(6-17-14)5-9(13)11-12(10)16-4-3-15-11/h5,7H,3-4,6,14H2,1-2H3
InChIKeyKROQCNNHKIUBDQ-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.62
Rot. Bonds3

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

O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine (PubChem CID 117397778) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
PubChem CID117397778
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC NameO-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
SMILESCC(C)c1c(CON)cc(Cl)c2c1OCCO2
InChIInChI=1S/C12H16ClNO3/c1-7(2)10-8(6-17-14)5-9(13)11-12(10)16-4-3-15-11/h5,7H,3-4,6,14H2,1-2H3
InChIKeyKROQCNNHKIUBDQ-UHFFFAOYSA-N
XLogP2.62
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117428007
O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117331328
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117481166
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117427946
O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine
CID 117326478
O-[(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]hydroxylamine
CID 117298625
1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117358648
O-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117298626
O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117307229
2-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-2-ol
CID 117395128
1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117479462
1-[(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117452712

Frequently Asked Questions

What is the IUPAC name of O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine?
The IUPAC name of O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine (CID 117397778) is O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine.
What is the SMILES notation for O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine?
The canonical SMILES for O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine is CC(C)c1c(CON)cc(Cl)c2c1OCCO2.
What is the InChIKey of O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine?
The InChIKey is KROQCNNHKIUBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-7(2)10-8(6-17-14)5-9(13)11-12(10)16-4-3-15-11/h5,7H,3-4,6,14H2,1-2H3.
What are the key properties of O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine?
O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine has a molecular weight of 257.72 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine is sourced from PubChem (CID 117397778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).