3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline

C16H15Cl2NO2 — CID 43096444

IUPAC3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline
SMILESCC(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15Cl2NO2/c1-10(19-12-3-4-13(17)14(18)9-12)11-2-5-15-16(8-11)21-7-6-20-15/h2-5,8-10,19H,6-7H2,1H3
InChIKeyCSCKTWXIKWRVOX-UHFFFAOYSA-N
MW324.21 g/mol
LogP4.94
Rot. Bonds3

About 3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline

3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline (PubChem CID 43096444) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline
PubChem CID43096444
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline
SMILESCC(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15Cl2NO2/c1-10(19-12-3-4-13(17)14(18)9-12)11-2-5-15-16(8-11)21-7-6-20-15/h2-5,8-10,19H,6-7H2,1H3
InChIKeyCSCKTWXIKWRVOX-UHFFFAOYSA-N
XLogP4.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol
CID 43193625
3,4-dichloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43096908
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline
CID 43194557
3,4-dichloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069760
3,4-dichloro-N-(1-phenylethyl)aniline
CID 43082168
5-[1-(3,4-dichloroanilino)ethyl]benzene-1,3-diol
CID 107704974
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-methylsulfanylaniline
CID 112815840
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
CID 43194260
3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline?
The IUPAC name of 3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline (CID 43096444) is 3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline is CC(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline?
The InChIKey is CSCKTWXIKWRVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c1-10(19-12-3-4-13(17)14(18)9-12)11-2-5-15-16(8-11)21-7-6-20-15/h2-5,8-10,19H,6-7H2,1H3.
What are the key properties of 3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline?
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline has a molecular weight of 324.21 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline is sourced from PubChem (CID 43096444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).