N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline

C14H11Cl2NO2 — CID 65467779

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
SMILESClc1cccc(Cl)c1NCc1cccc2c1OCO2
InChIInChI=1S/C14H11Cl2NO2/c15-10-4-2-5-11(16)13(10)17-7-9-3-1-6-12-14(9)19-8-18-12/h1-6,17H,7-8H2
InChIKeyCELYUCJCUGRTAM-UHFFFAOYSA-N
MW296.15 g/mol
LogP4.33
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline

N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline (PubChem CID 65467779) has the molecular formula C14H11Cl2NO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
PubChem CID65467779
Molecular FormulaC14H11Cl2NO2
Molecular Weight296.15 g/mol
Exact Mass295.02
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
SMILESClc1cccc(Cl)c1NCc1cccc2c1OCO2
InChIInChI=1S/C14H11Cl2NO2/c15-10-4-2-5-11(16)13(10)17-7-9-3-1-6-12-14(9)19-8-18-12/h1-6,17H,7-8H2
InChIKeyCELYUCJCUGRTAM-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

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Related Compounds

6-[(2,6-dichloroanilino)methyl]-1,3-benzodioxol-5-ol
CID 65467963
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834
N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine
CID 115696567
N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline
CID 166247612
1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine
CID 103792717
N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline
CID 103818384
N-(1,3-benzodioxol-4-ylmethyl)-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79357909
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 106194167
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)-2,6-dichloroaniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline (CID 65467779) is N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline is Clc1cccc(Cl)c1NCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline?
The InChIKey is CELYUCJCUGRTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2/c15-10-4-2-5-11(16)13(10)17-7-9-3-1-6-12-14(9)19-8-18-12/h1-6,17H,7-8H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline?
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline 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-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline is sourced from PubChem (CID 65467779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).