3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one

C17H17N3O — CID 43617222

IUPAC3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one
SMILESCN(C)c1ccc(-n2c(N)cc3ccccc3c2=O)cc1
InChIInChI=1S/C17H17N3O/c1-19(2)13-7-9-14(10-8-13)20-16(18)11-12-5-3-4-6-15(12)17(20)21/h3-11H,18H2,1-2H3
InChIKeyDGLMPFDSHKZERC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.64
Rot. Bonds2

About 3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one

3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one (PubChem CID 43617222) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one
PubChem CID43617222
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one
SMILESCN(C)c1ccc(-n2c(N)cc3ccccc3c2=O)cc1
InChIInChI=1S/C17H17N3O/c1-19(2)13-7-9-14(10-8-13)20-16(18)11-12-5-3-4-6-15(12)17(20)21/h3-11H,18H2,1-2H3
InChIKeyDGLMPFDSHKZERC-UHFFFAOYSA-N
XLogP2.64
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(4-bromophenyl)isoquinolin-1-one
CID 43341002
3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one
CID 43341031
3-amino-2-(2,6-dichloro-3-methylphenyl)isoquinolin-1-one
CID 43162653
1,3,5-tris[4-(dimethylamino)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 46894310
3-amino-2-(2,4-dichlorophenyl)isoquinolin-1-one
CID 43341028
3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one
CID 104724969
3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one
CID 43341017
3-amino-2-(2-chloro-4,6-difluorophenyl)isoquinolin-1-one
CID 83073965
3-amino-2-[2-(diethylamino)ethyl]isoquinolin-1-one
CID 43341001
4-[4-(4-carbazol-9-ylphenyl)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]-N,N-dimethylaniline
CID 147427849
3-[4-(dimethylamino)phenyl]-2-(1H-inden-5-yl)quinazolin-4-one
CID 58532507
2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one
CID 51365553

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one?
The IUPAC name of 3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one (CID 43617222) is 3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one.
What is the SMILES notation for 3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one?
The canonical SMILES for 3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one is CN(C)c1ccc(-n2c(N)cc3ccccc3c2=O)cc1.
What is the InChIKey of 3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one?
The InChIKey is DGLMPFDSHKZERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-19(2)13-7-9-14(10-8-13)20-16(18)11-12-5-3-4-6-15(12)17(20)21/h3-11H,18H2,1-2H3.
What are the key properties of 3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one?
3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one has a molecular weight of 279.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one is sourced from PubChem (CID 43617222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).