1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

C13H16N2O — CID 165439542

IUPAC1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2c(CN)cccc21
InChIInChI=1S/C13H16N2O/c1-2-13(16)15-8-4-6-11-10(9-14)5-3-7-12(11)15/h2-3,5,7H,1,4,6,8-9,14H2
InChIKeyDWTKALROWJBDEF-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.61
Rot. Bonds2

About 1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 165439542) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
PubChem CID165439542
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2c(CN)cccc21
InChIInChI=1S/C13H16N2O/c1-2-13(16)15-8-4-6-11-10(9-14)5-3-7-12(11)15/h2-3,5,7H,1,4,6,8-9,14H2
InChIKeyDWTKALROWJBDEF-UHFFFAOYSA-N
XLogP1.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82506712
2-amino-1-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 18321799
1-(4-hydroxy-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 123314789
6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 139015560
1-[5-(3,5-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166421066
1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166421016
N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide
CID 167941126
N-(3-methyl-1,3-thiazol-2-ylidene)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide
CID 166420952
1-[5-[2-(1-hydroxyethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166420181
1-prop-2-enoyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-3,4-dihydro-2H-quinoline-5-carboxamide
CID 166420947
methyl 1-prop-2-enoyl-2,3-dihydroindole-4-carboxylate
CID 89003521
1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166420189

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 165439542) is 1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCc2c(CN)cccc21.
What is the InChIKey of 1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The InChIKey is DWTKALROWJBDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-13(16)15-8-4-6-11-10(9-14)5-3-7-12(11)15/h2-3,5,7H,1,4,6,8-9,14H2.
What are the key properties of 1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 216.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165439542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).