N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine

C17H13N3O2 — CID 5335051

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine
SMILESC(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O2/c1-2-4-14-13(3-1)6-8-17(19-14)20-18-10-12-5-7-15-16(9-12)22-11-21-15/h1-10H,11H2,(H,19,20)/b18-10+
InChIKeyMZMSTCBULXIQJK-VCHYOVAHSA-N
MW291.31 g/mol
LogP3.41
Rot. Bonds3

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine (PubChem CID 5335051) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine
PubChem CID5335051
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine
SMILESC(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O2/c1-2-4-14-13(3-1)6-8-17(19-14)20-18-10-12-5-7-15-16(9-12)22-11-21-15/h1-10H,11H2,(H,19,20)/b18-10+
InChIKeyMZMSTCBULXIQJK-VCHYOVAHSA-N
XLogP3.41
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine (CID 5335051) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine is C(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine?
The InChIKey is MZMSTCBULXIQJK-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-2-4-14-13(3-1)6-8-17(19-14)20-18-10-12-5-7-15-16(9-12)22-11-21-15/h1-10H,11H2,(H,19,20)/b18-10+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine has a molecular weight of 291.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]quinolin-2-amine is sourced from PubChem (CID 5335051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).