2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine

C24H20N2O4 — CID 19715615

IUPAC2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
SMILESNCc1ccccc1.O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C17H11NO4.C7H9N/c19-17(20)12-8-14(18-13-4-2-1-3-11(12)13)10-5-6-15-16(7-10)22-9-21-15;8-6-7-4-2-1-3-5-7/h1-8H,9H2,(H,19,20);1-5H,6,8H2
InChIKeyAJEIUZPCPNODQL-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.47
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine

2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine (PubChem CID 19715615) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
PubChem CID19715615
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
SMILESNCc1ccccc1.O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C17H11NO4.C7H9N/c19-17(20)12-8-14(18-13-4-2-1-3-11(12)13)10-5-6-15-16(7-10)22-9-21-15;8-6-7-4-2-1-3-5-7/h1-8H,9H2,(H,19,20);1-5H,6,8H2
InChIKeyAJEIUZPCPNODQL-UHFFFAOYSA-N
XLogP4.47
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 3540981
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4586470
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
CID 3540757
2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carbonyl chloride
CID 46779784
2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
CID 46098215
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3532105
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
CID 32637632
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
2-(1,3-benzodioxol-5-yl)-4-chloroquinoline
CID 58658852

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine (CID 19715615) is 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine is NCc1ccccc1.O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine?
The InChIKey is AJEIUZPCPNODQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4.C7H9N/c19-17(20)12-8-14(18-13-4-2-1-3-11(12)13)10-5-6-15-16(7-10)22-9-21-15;8-6-7-4-2-1-3-5-7/h1-8H,9H2,(H,19,20);1-5H,6,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine?
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine has a molecular weight of 400.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine is sourced from PubChem (CID 19715615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).