2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

C19H20N2O — CID 69209323

IUPAC2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCC1(C)Cc2ccc(N)cc2C(=CC(=O)c2ccccc2)N1
InChIInChI=1S/C19H20N2O/c1-19(2)12-14-8-9-15(20)10-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-11,21H,12,20H2,1-2H3
InChIKeyBKJRQOTUOSHUGE-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.42
Rot. Bonds2

About 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (PubChem CID 69209323) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
PubChem CID69209323
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCC1(C)Cc2ccc(N)cc2C(=CC(=O)c2ccccc2)N1
InChIInChI=1S/C19H20N2O/c1-19(2)12-14-8-9-15(20)10-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-11,21H,12,20H2,1-2H3
InChIKeyBKJRQOTUOSHUGE-UHFFFAOYSA-N
XLogP3.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Q182 4-Anilino-1,2-naphthoquinone
CID 344131
2-Methyl-acridone
CID 419818
2-Amino-3-[(3,5-dimethylphenyl)amino]naphthoquinone
CID 24761574
2-Amino-3-(m-tolylamino)naphthalene-1,4-dione
CID 11976150
GNF-Pf-4576
CID 2833933
DHOD Inhibitor, 1
CID 5741460
9-Amino-6H,11H-indeno[1,2-c]isoquinolin-5-one
CID 11288114
13-Amino-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 11736764
N-(4-{[(2E)-1-oxo-1,2,3,4-tetrahydronaphthalen-2-ylidene]methyl}phenyl)acetamide
CID 6142841
4-[(2,4-Dimethylphenyl)amino]naphthalene-1,2-dione
CID 272555
4-(4-Toluidino)-1,2-naphthalenedione
CID 272567
2-(4-Methylanilino)naphthalene-1,4-dione
CID 279009

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The IUPAC name of 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (CID 69209323) is 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.
What is the SMILES notation for 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The canonical SMILES for 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is CC1(C)Cc2ccc(N)cc2C(=CC(=O)c2ccccc2)N1.
What is the InChIKey of 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The InChIKey is BKJRQOTUOSHUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-19(2)12-14-8-9-15(20)10-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-11,21H,12,20H2,1-2H3.
What are the key properties of 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone has a molecular weight of 292.38 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is sourced from PubChem (CID 69209323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).