methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate

C17H18N2O2 — CID 115934046

IUPACmethyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1N1CCCc2ccccc21
InChIInChI=1S/C17H18N2O2/c1-21-17(20)13-8-4-9-14(18)16(13)19-11-5-7-12-6-2-3-10-15(12)19/h2-4,6,8-10H,5,7,11,18H2,1H3
InChIKeyCQLOZTFHRBHWBN-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.14
Rot. Bonds2

About methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate

methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate (PubChem CID 115934046) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
PubChem CID115934046
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Namemethyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1N1CCCc2ccccc21
InChIInChI=1S/C17H18N2O2/c1-21-17(20)13-8-4-9-14(18)16(13)19-11-5-7-12-6-2-3-10-15(12)19/h2-4,6,8-10H,5,7,11,18H2,1H3
InChIKeyCQLOZTFHRBHWBN-UHFFFAOYSA-N
XLogP3.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate
CID 103501354
methyl 6-(3,4-dihydro-2H-quinolin-1-yl)-4-methylpyridine-3-carboxylate
CID 102545818
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid
CID 115546412
(2-amino-6-methoxyphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 81393898
2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbenzenecarboximidamide
CID 107109980
methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate
CID 116636830
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate
CID 115935418
methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate
CID 175047090
methyl 2-[[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]amino]benzoate
CID 109034949
2-O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504853

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate?
The IUPAC name of methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate (CID 115934046) is methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate is COC(=O)c1cccc(N)c1N1CCCc2ccccc21.
What is the InChIKey of methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate?
The InChIKey is CQLOZTFHRBHWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-21-17(20)13-8-4-9-14(18)16(13)19-11-5-7-12-6-2-3-10-15(12)19/h2-4,6,8-10H,5,7,11,18H2,1H3.
What are the key properties of methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate?
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate has a molecular weight of 282.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate is sourced from PubChem (CID 115934046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).