3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one

C13H21N3O — CID 142275720

IUPAC3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCCNn1c2c(cc(N)c1=O)CCCC2
InChIInChI=1S/C13H21N3O/c1-2-3-8-15-16-12-7-5-4-6-10(12)9-11(14)13(16)17/h9,15H,2-8,14H2,1H3
InChIKeyNCHASSXCGILJBU-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.65
Rot. Bonds4

About 3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one

3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 142275720) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID142275720
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCCNn1c2c(cc(N)c1=O)CCCC2
InChIInChI=1S/C13H21N3O/c1-2-3-8-15-16-12-7-5-4-6-10(12)9-11(14)13(16)17/h9,15H,2-8,14H2,1H3
InChIKeyNCHASSXCGILJBU-UHFFFAOYSA-N
XLogP1.65
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one (CID 142275720) is 3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one is CCCCNn1c2c(cc(N)c1=O)CCCC2.
What is the InChIKey of 3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is NCHASSXCGILJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-3-8-15-16-12-7-5-4-6-10(12)9-11(14)13(16)17/h9,15H,2-8,14H2,1H3.
What are the key properties of 3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one?
3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 235.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(butylamino)-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 142275720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).