(E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one

C14H17N3O — CID 68669014

IUPAC(E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)C1(N)C=Nc2ccccc2C1
InChIInChI=1S/C14H17N3O/c1-17(2)8-7-13(18)14(15)9-11-5-3-4-6-12(11)16-10-14/h3-8,10H,9,15H2,1-2H3/b8-7+
InChIKeyIAGFTYQCLGCZMJ-BQYQJAHWSA-N
MW243.31 g/mol
LogP1.29
Rot. Bonds3

About (E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 68669014) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID68669014
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)C1(N)C=Nc2ccccc2C1
InChIInChI=1S/C14H17N3O/c1-17(2)8-7-13(18)14(15)9-11-5-3-4-6-12(11)16-10-14/h3-8,10H,9,15H2,1-2H3/b8-7+
InChIKeyIAGFTYQCLGCZMJ-BQYQJAHWSA-N
XLogP1.29
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one (CID 68669014) is (E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)C1(N)C=Nc2ccccc2C1.
What is the InChIKey of (E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is IAGFTYQCLGCZMJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17N3O/c1-17(2)8-7-13(18)14(15)9-11-5-3-4-6-12(11)16-10-14/h3-8,10H,9,15H2,1-2H3/b8-7+.
What are the key properties of (E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 243.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-amino-4H-quinolin-3-yl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 68669014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).