N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine

C14H11Cl2NO2 — CID 784507

IUPACN-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine
SMILESClc1cccc(Cl)c1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11Cl2NO2/c15-11-2-1-3-12(16)10(11)7-17-9-4-5-13-14(6-9)19-8-18-13/h1-6,17H,7-8H2
InChIKeyPZRHWRWRRUMZBG-UHFFFAOYSA-N
MW296.15 g/mol
LogP4.33
Rot. Bonds3

About N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine

N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 784507) has the molecular formula C14H11Cl2NO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID784507
Molecular FormulaC14H11Cl2NO2
Molecular Weight296.15 g/mol
Exact Mass295.02
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine
SMILESClc1cccc(Cl)c1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11Cl2NO2/c15-11-2-1-3-12(16)10(11)7-17-9-4-5-13-14(6-9)19-8-18-13/h1-6,17H,7-8H2
InChIKeyPZRHWRWRRUMZBG-UHFFFAOYSA-N
XLogP4.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine (CID 784507) is N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine is Clc1cccc(Cl)c1CNc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is PZRHWRWRRUMZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2/c15-11-2-1-3-12(16)10(11)7-17-9-4-5-13-14(6-9)19-8-18-13/h1-6,17H,7-8H2.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine?
N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 296.15 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 784507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).