4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline

C14H12ClNO2 — CID 81274653

IUPAC4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline
SMILESNc1ccc(Cl)cc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12ClNO2/c15-10-2-3-12(16)11(8-10)9-1-4-13-14(7-9)18-6-5-17-13/h1-4,7-8H,5-6,16H2
InChIKeyILINXHNPBODMKI-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.36
Rot. Bonds1

About 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline (PubChem CID 81274653) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline
PubChem CID81274653
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline
SMILESNc1ccc(Cl)cc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12ClNO2/c15-10-2-3-12(16)11(8-10)9-1-4-13-14(7-9)18-6-5-17-13/h1-4,7-8H,5-6,16H2
InChIKeyILINXHNPBODMKI-UHFFFAOYSA-N
XLogP3.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine
CID 66160295
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylaniline
CID 82766369
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
4-chloro-2-(3-chloro-4-fluorophenyl)aniline
CID 115504348
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline
CID 107602794
4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline
CID 139679587
6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyridin-3-amine
CID 63619145
4-chloro-2-(3-fluoro-4-methylphenyl)aniline
CID 115502446
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-amine
CID 79557105
2,5-dichloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 107663305

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline (CID 81274653) is 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline is Nc1ccc(Cl)cc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline?
The InChIKey is ILINXHNPBODMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c15-10-2-3-12(16)11(8-10)9-1-4-13-14(7-9)18-6-5-17-13/h1-4,7-8H,5-6,16H2.
What are the key properties of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline?
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline has a molecular weight of 261.71 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline is sourced from PubChem (CID 81274653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).