3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline

C16H15ClN2O2 — CID 3478472

IUPAC3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline
SMILESCc1ccc(NN=Cc2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C16H15ClN2O2/c1-11-2-4-13(9-14(11)17)19-18-10-12-3-5-15-16(8-12)21-7-6-20-15/h2-5,8-10,19H,6-7H2,1H3
InChIKeyAOLNBLUKJHZASN-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.87
Rot. Bonds3

About 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline (PubChem CID 3478472) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline
PubChem CID3478472
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline
SMILESCc1ccc(NN=Cc2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C16H15ClN2O2/c1-11-2-4-13(9-14(11)17)19-18-10-12-3-5-15-16(8-12)21-7-6-20-15/h2-5,8-10,19H,6-7H2,1H3
InChIKeyAOLNBLUKJHZASN-UHFFFAOYSA-N
XLogP3.87
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline?
The IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline (CID 3478472) is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline.
What is the SMILES notation for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline?
The canonical SMILES for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline is Cc1ccc(NN=Cc2ccc3c(c2)OCCO3)cc1Cl.
What is the InChIKey of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline?
The InChIKey is AOLNBLUKJHZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-11-2-4-13(9-14(11)17)19-18-10-12-3-5-15-16(8-12)21-7-6-20-15/h2-5,8-10,19H,6-7H2,1H3.
What are the key properties of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline?
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline has a molecular weight of 302.76 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline is sourced from PubChem (CID 3478472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).