1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide

C17H16ClNO3 — CID 24799070

IUPAC1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide
SMILESCC(Cc1ccccc1Cl)/[N+]([O-])=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16ClNO3/c1-12(8-14-4-2-3-5-15(14)18)19(20)10-13-6-7-16-17(9-13)22-11-21-16/h2-7,9-10,12H,8,11H2,1H3/b19-10+
InChIKeySZCLAQNVYFPKCK-VXLYETTFSA-N
MW317.77 g/mol
LogP3.63
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide

1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide (PubChem CID 24799070) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide
PubChem CID24799070
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide
SMILESCC(Cc1ccccc1Cl)/[N+]([O-])=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16ClNO3/c1-12(8-14-4-2-3-5-15(14)18)19(20)10-13-6-7-16-17(9-13)22-11-21-16/h2-7,9-10,12H,8,11H2,1H3/b19-10+
InChIKeySZCLAQNVYFPKCK-VXLYETTFSA-N
XLogP3.63
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide
CID 12062652
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 51059850
6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 115347740
2-(1,3-benzodioxol-5-yl)-N'-[(2-chlorophenyl)methyl]ethanimidamide;hydrochloride
CID 69189906
N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide
CID 110409301
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
1-(1,3-benzodioxol-5-yl)-2-(2,3-dichlorophenyl)ethanol
CID 107307427
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine
CID 79339071
5-(3-phenylprop-1-enyl)-1,3-benzodioxole
CID 154074400
(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
CID 145453443
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide (CID 24799070) is 1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide is CC(Cc1ccccc1Cl)/[N+]([O-])=C\c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide?
The InChIKey is SZCLAQNVYFPKCK-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-12(8-14-4-2-3-5-15(14)18)19(20)10-13-6-7-16-17(9-13)22-11-21-16/h2-7,9-10,12H,8,11H2,1H3/b19-10+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide?
1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide has a molecular weight of 317.77 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[1-(2-chlorophenyl)propan-2-yl]methanimine oxide is sourced from PubChem (CID 24799070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).