N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline

C20H16ClNO3 — CID 166247612

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline
SMILESClc1ccc(Oc2ccc(NCc3cccc4c3OCO4)cc2)cc1
InChIInChI=1S/C20H16ClNO3/c21-15-4-8-17(9-5-15)25-18-10-6-16(7-11-18)22-12-14-2-1-3-19-20(14)24-13-23-19/h1-11,22H,12-13H2
InChIKeyPIJODTUNYQSJAG-UHFFFAOYSA-N
MW353.81 g/mol
LogP5.47
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline

N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline (PubChem CID 166247612) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline
PubChem CID166247612
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline
SMILESClc1ccc(Oc2ccc(NCc3cccc4c3OCO4)cc2)cc1
InChIInChI=1S/C20H16ClNO3/c21-15-4-8-17(9-5-15)25-18-10-6-16(7-11-18)22-12-14-2-1-3-19-20(14)24-13-23-19/h1-11,22H,12-13H2
InChIKeyPIJODTUNYQSJAG-UHFFFAOYSA-N
XLogP5.47
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.81
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834
N-(1,3-benzodioxol-4-ylmethyl)naphthalen-2-amine
CID 43680230
N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline
CID 103818384
N-(1,3-benzodioxol-4-ylmethyl)-4-propylaniline
CID 43583678
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine
CID 43583965
N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732597
2-(1,3-benzodioxol-4-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 110851438
2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile
CID 43681464
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
[3-(1,3-benzodioxol-4-ylmethylamino)phenyl]methanol
CID 43714991
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline (CID 166247612) is N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline is Clc1ccc(Oc2ccc(NCc3cccc4c3OCO4)cc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline?
The InChIKey is PIJODTUNYQSJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c21-15-4-8-17(9-5-15)25-18-10-6-16(7-11-18)22-12-14-2-1-3-19-20(14)24-13-23-19/h1-11,22H,12-13H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline?
N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline has a molecular weight of 353.81 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline is sourced from PubChem (CID 166247612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).