(3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one

C14H17N3O — CID 58427085

IUPAC(3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one
SMILESCN[C@H](C)C(=O)Cc1ccc2ncccc2c1N
InChIInChI=1S/C14H17N3O/c1-9(16-2)13(18)8-10-5-6-12-11(14(10)15)4-3-7-17-12/h3-7,9,16H,8,15H2,1-2H3/t9-/m1/s1
InChIKeyAPJBAPYSWRYKDA-SECBINFHSA-N
MW243.31 g/mol
LogP1.54
Rot. Bonds4

About (3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one

(3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one (PubChem CID 58427085) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name(3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one
PubChem CID58427085
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one
SMILESCN[C@H](C)C(=O)Cc1ccc2ncccc2c1N
InChIInChI=1S/C14H17N3O/c1-9(16-2)13(18)8-10-5-6-12-11(14(10)15)4-3-7-17-12/h3-7,9,16H,8,15H2,1-2H3/t9-/m1/s1
InChIKeyAPJBAPYSWRYKDA-SECBINFHSA-N
XLogP1.54
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one?
The IUPAC name of (3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one (CID 58427085) is (3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one.
What is the SMILES notation for (3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one?
The canonical SMILES for (3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one is CN[C@H](C)C(=O)Cc1ccc2ncccc2c1N.
What is the InChIKey of (3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one?
The InChIKey is APJBAPYSWRYKDA-SECBINFHSA-N. The full InChI is InChI=1S/C14H17N3O/c1-9(16-2)13(18)8-10-5-6-12-11(14(10)15)4-3-7-17-12/h3-7,9,16H,8,15H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one?
(3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one has a molecular weight of 243.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-aminoquinolin-6-yl)-3-(methylamino)butan-2-one is sourced from PubChem (CID 58427085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).