N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine

C20H23ClN2O3 — CID 142169772

IUPACN-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine
SMILESCCN(CC)CC1COc2ccc(C(=NO)c3cccc(Cl)c3)cc2O1
InChIInChI=1S/C20H23ClN2O3/c1-3-23(4-2)12-17-13-25-18-9-8-15(11-19(18)26-17)20(22-24)14-6-5-7-16(21)10-14/h5-11,17,24H,3-4,12-13H2,1-2H3
InChIKeyLXNXYWNJYVPDFN-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.05
Rot. Bonds6

About N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine

N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine (PubChem CID 142169772) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine
PubChem CID142169772
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC NameN-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine
SMILESCCN(CC)CC1COc2ccc(C(=NO)c3cccc(Cl)c3)cc2O1
InChIInChI=1S/C20H23ClN2O3/c1-3-23(4-2)12-17-13-25-18-9-8-15(11-19(18)26-17)20(22-24)14-6-5-7-16(21)10-14/h5-11,17,24H,3-4,12-13H2,1-2H3
InChIKeyLXNXYWNJYVPDFN-UHFFFAOYSA-N
XLogP4.05
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine?
The IUPAC name of N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine (CID 142169772) is N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine is CCN(CC)CC1COc2ccc(C(=NO)c3cccc(Cl)c3)cc2O1.
What is the InChIKey of N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine?
The InChIKey is LXNXYWNJYVPDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-3-23(4-2)12-17-13-25-18-9-8-15(11-19(18)26-17)20(22-24)14-6-5-7-16(21)10-14/h5-11,17,24H,3-4,12-13H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine?
N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine has a molecular weight of 374.87 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine is sourced from PubChem (CID 142169772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).