(4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid

C24H21ClN2O2 — CID 19715573

IUPAC(4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid
SMILESCc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1.NCc1ccc(Cl)cc1
InChIInChI=1S/C17H13NO2.C7H8ClN/c1-11-5-4-6-12(9-11)16-10-14(17(19)20)13-7-2-3-8-15(13)18-16;8-7-3-1-6(5-9)2-4-7/h2-10H,1H3,(H,19,20);1-4H,5,9H2
InChIKeyBVYUGHZLGUNXPD-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.71
Rot. Bonds3

About (4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid

(4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid (PubChem CID 19715573) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is (4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid
PubChem CID19715573
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name(4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid
SMILESCc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1.NCc1ccc(Cl)cc1
InChIInChI=1S/C17H13NO2.C7H8ClN/c1-11-5-4-6-12(9-11)16-10-14(17(19)20)13-7-2-3-8-15(13)18-16;8-7-3-1-6(5-9)2-4-7/h2-10H,1H3,(H,19,20);1-4H,5,9H2
InChIKeyBVYUGHZLGUNXPD-UHFFFAOYSA-N
XLogP5.71
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of (4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid (CID 19715573) is (4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for (4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for (4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid is Cc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1.NCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid?
The InChIKey is BVYUGHZLGUNXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2.C7H8ClN/c1-11-5-4-6-12(9-11)16-10-14(17(19)20)13-7-2-3-8-15(13)18-16;8-7-3-1-6(5-9)2-4-7/h2-10H,1H3,(H,19,20);1-4H,5,9H2.
What are the key properties of (4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid?
(4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid has a molecular weight of 404.90 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 19715573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).