1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine

C22H19Cl2NO3 — CID 4717991

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine
SMILESClc1ccc(COc2ccccc2CNCc2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C22H19Cl2NO3/c23-18-7-6-17(19(24)10-18)13-26-20-4-2-1-3-16(20)12-25-11-15-5-8-21-22(9-15)28-14-27-21/h1-10,25H,11-14H2
InChIKeyOMHZVGXZNVTFQL-UHFFFAOYSA-N
MW416.30 g/mol
LogP5.59
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine (PubChem CID 4717991) has the molecular formula C22H19Cl2NO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine
PubChem CID4717991
Molecular FormulaC22H19Cl2NO3
Molecular Weight416.30 g/mol
Exact Mass415.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine
SMILESClc1ccc(COc2ccccc2CNCc2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C22H19Cl2NO3/c23-18-7-6-17(19(24)10-18)13-26-20-4-2-1-3-16(20)12-25-11-15-5-8-21-22(9-15)28-14-27-21/h1-10,25H,11-14H2
InChIKeyOMHZVGXZNVTFQL-UHFFFAOYSA-N
XLogP5.59
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine (CID 4717991) is 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine is Clc1ccc(COc2ccccc2CNCc2ccc3c(c2)OCO3)c(Cl)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine?
The InChIKey is OMHZVGXZNVTFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO3/c23-18-7-6-17(19(24)10-18)13-26-20-4-2-1-3-16(20)12-25-11-15-5-8-21-22(9-15)28-14-27-21/h1-10,25H,11-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine has a molecular weight of 416.30 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]methanamine is sourced from PubChem (CID 4717991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).