2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide

C15H18ClN3O — CID 133388133

IUPAC2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide
SMILESCNC(=O)C(Nc1cc2ccccc2c(Cl)n1)C(C)C
InChIInChI=1S/C15H18ClN3O/c1-9(2)13(15(20)17-3)18-12-8-10-6-4-5-7-11(10)14(16)19-12/h4-9,13H,1-3H3,(H,17,20)(H,18,19)
InChIKeyMOHMAAVDSIIHHM-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.07
Rot. Bonds4

About 2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide

2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide (PubChem CID 133388133) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide
PubChem CID133388133
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide
SMILESCNC(=O)C(Nc1cc2ccccc2c(Cl)n1)C(C)C
InChIInChI=1S/C15H18ClN3O/c1-9(2)13(15(20)17-3)18-12-8-10-6-4-5-7-11(10)14(16)19-12/h4-9,13H,1-3H3,(H,17,20)(H,18,19)
InChIKeyMOHMAAVDSIIHHM-UHFFFAOYSA-N
XLogP3.07
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide?
The IUPAC name of 2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide (CID 133388133) is 2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide.
What is the SMILES notation for 2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide?
The canonical SMILES for 2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide is CNC(=O)C(Nc1cc2ccccc2c(Cl)n1)C(C)C.
What is the InChIKey of 2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide?
The InChIKey is MOHMAAVDSIIHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-9(2)13(15(20)17-3)18-12-8-10-6-4-5-7-11(10)14(16)19-12/h4-9,13H,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide?
2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide has a molecular weight of 291.78 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-chloroisoquinolin-3-yl)amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 133388133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).