N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline

C15H13Cl2NO2 — CID 43106297

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline
SMILESCC(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13Cl2NO2/c1-9(18-12-4-2-3-11(16)15(12)17)10-5-6-13-14(7-10)20-8-19-13/h2-7,9,18H,8H2,1H3
InChIKeySGDUGVDZAPMNPR-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.90
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline (PubChem CID 43106297) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline
PubChem CID43106297
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline
SMILESCC(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13Cl2NO2/c1-9(18-12-4-2-3-11(16)15(12)17)10-5-6-13-14(7-10)20-8-19-13/h2-7,9,18H,8H2,1H3
InChIKeySGDUGVDZAPMNPR-UHFFFAOYSA-N
XLogP4.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43683480
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol
CID 60901147
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-2-methylsulfonylphenyl)urea
CID 96518157
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 43195454
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline
CID 43122776
2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43096870
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol
CID 43685872

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline (CID 43106297) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline is CC(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline?
The InChIKey is SGDUGVDZAPMNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-9(18-12-4-2-3-11(16)15(12)17)10-5-6-13-14(7-10)20-8-19-13/h2-7,9,18H,8H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline has a molecular weight of 310.18 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline is sourced from PubChem (CID 43106297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).