3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid

C17H18N2O2 — CID 60989148

IUPAC3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
SMILESCc1ccc2c(c1)CCCN2c1ccc(C(=O)O)cc1N
InChIInChI=1S/C17H18N2O2/c1-11-4-6-15-12(9-11)3-2-8-19(15)16-7-5-13(17(20)21)10-14(16)18/h4-7,9-10H,2-3,8,18H2,1H3,(H,20,21)
InChIKeyPXXVJMSHXBYXSH-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.36
Rot. Bonds2

About 3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid

3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid (PubChem CID 60989148) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
PubChem CID60989148
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
SMILESCc1ccc2c(c1)CCCN2c1ccc(C(=O)O)cc1N
InChIInChI=1S/C17H18N2O2/c1-11-4-6-15-12(9-11)3-2-8-19(15)16-7-5-13(17(20)21)10-14(16)18/h4-7,9-10H,2-3,8,18H2,1H3,(H,20,21)
InChIKeyPXXVJMSHXBYXSH-UHFFFAOYSA-N
XLogP3.36
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
The IUPAC name of 3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid (CID 60989148) is 3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
The canonical SMILES for 3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid is Cc1ccc2c(c1)CCCN2c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
The InChIKey is PXXVJMSHXBYXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11-4-6-15-12(9-11)3-2-8-19(15)16-7-5-13(17(20)21)10-14(16)18/h4-7,9-10H,2-3,8,18H2,1H3,(H,20,21).
What are the key properties of 3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid is sourced from PubChem (CID 60989148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).