1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one

C16H20N2O — CID 116558162

IUPAC1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)c1cncc2ccccc12
InChIInChI=1S/C16H20N2O/c1-12(2)18-9-5-8-16(19)15-11-17-10-13-6-3-4-7-14(13)15/h3-4,6-7,10-12,18H,5,8-9H2,1-2H3
InChIKeyJNUYDZGLYFXQEL-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.20
Rot. Bonds6

About 1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one

1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one (PubChem CID 116558162) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one
PubChem CID116558162
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)c1cncc2ccccc12
InChIInChI=1S/C16H20N2O/c1-12(2)18-9-5-8-16(19)15-11-17-10-13-6-3-4-7-14(13)15/h3-4,6-7,10-12,18H,5,8-9H2,1-2H3
InChIKeyJNUYDZGLYFXQEL-UHFFFAOYSA-N
XLogP3.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one (CID 116558162) is 1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one is CC(C)NCCCC(=O)c1cncc2ccccc12.
What is the InChIKey of 1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one?
The InChIKey is JNUYDZGLYFXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12(2)18-9-5-8-16(19)15-11-17-10-13-6-3-4-7-14(13)15/h3-4,6-7,10-12,18H,5,8-9H2,1-2H3.
What are the key properties of 1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one?
1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one has a molecular weight of 256.35 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 116558162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).