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

C16H16N2O2 — CID 60989495

IUPAC3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1N1CCCc2ccccc21
InChIInChI=1S/C16H16N2O2/c17-13-10-12(16(19)20)7-8-15(13)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9,17H2,(H,19,20)
InChIKeySGGAHMIRPCIGOE-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.05
Rot. Bonds2

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

3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid (PubChem CID 60989495) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid
PubChem CID60989495
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1N1CCCc2ccccc21
InChIInChI=1S/C16H16N2O2/c17-13-10-12(16(19)20)7-8-15(13)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9,17H2,(H,19,20)
InChIKeySGGAHMIRPCIGOE-UHFFFAOYSA-N
XLogP3.05
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 60989148
1-[4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorophenyl]ethanone
CID 29275006
3-amino-4-(2-oxopiperidin-1-yl)benzoic acid
CID 63117149
3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
CID 103501357
4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid
CID 63537981
(3-amino-4-fluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 23120300
2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid
CID 115546412
4-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid
CID 62136292
5-amino-6-(2,3-dihydroindol-1-yl)pyridine-3-carboxylic acid
CID 81440035
3-amino-4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzamide
CID 43375573
(3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 58794290
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
The IUPAC name of 3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid (CID 60989495) is 3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
The canonical SMILES for 3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid is Nc1cc(C(=O)O)ccc1N1CCCc2ccccc21.
What is the InChIKey of 3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
The InChIKey is SGGAHMIRPCIGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-13-10-12(16(19)20)7-8-15(13)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9,17H2,(H,19,20).
What are the key properties of 3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid?
3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid has a molecular weight of 268.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid is sourced from PubChem (CID 60989495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).