4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine

C16H11Cl2N3O2 — CID 142632937

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine
SMILESNc1c(Cl)ccc2c(Cl)nnc(Cc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C16H11Cl2N3O2/c17-10-3-2-9-14(15(10)19)11(20-21-16(9)18)5-8-1-4-12-13(6-8)23-7-22-12/h1-4,6H,5,7,19H2
InChIKeyHEHJBDCBOAYMAG-UHFFFAOYSA-N
MW348.19 g/mol
LogP3.84
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine

4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine (PubChem CID 142632937) has the molecular formula C16H11Cl2N3O2 and a molecular weight of 348.19 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine
PubChem CID142632937
Molecular FormulaC16H11Cl2N3O2
Molecular Weight348.19 g/mol
Exact Mass347.02
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine
SMILESNc1c(Cl)ccc2c(Cl)nnc(Cc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C16H11Cl2N3O2/c17-10-3-2-9-14(15(10)19)11(20-21-16(9)18)5-8-1-4-12-13(6-8)23-7-22-12/h1-4,6H,5,7,19H2
InChIKeyHEHJBDCBOAYMAG-UHFFFAOYSA-N
XLogP3.84
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968
2-[5,7-diamino-4-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-2-yl]acetic acid
CID 151142994
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine
CID 20646869
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine
CID 63021904
4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine
CID 68985964
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine
CID 68951760
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 158509577
6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridazin-3-amine
CID 121015772

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine (CID 142632937) is 4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine is Nc1c(Cl)ccc2c(Cl)nnc(Cc3ccc4c(c3)OCO4)c12.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine?
The InChIKey is HEHJBDCBOAYMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2/c17-10-3-2-9-14(15(10)19)11(20-21-16(9)18)5-8-1-4-12-13(6-8)23-7-22-12/h1-4,6H,5,7,19H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine?
4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine has a molecular weight of 348.19 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine is sourced from PubChem (CID 142632937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).