2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one

C19H20N2O2 — CID 94758170

IUPAC2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one
SMILESCC(C)Oc1ccc2c(=O)n(Cc3ccc(N)cc3)ccc2c1
InChIInChI=1S/C19H20N2O2/c1-13(2)23-17-7-8-18-15(11-17)9-10-21(19(18)22)12-14-3-5-16(20)6-4-14/h3-11,13H,12,20H2,1-2H3
InChIKeySAHUYZCIESDXAT-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.42
Rot. Bonds4

About 2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one

2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one (PubChem CID 94758170) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one
PubChem CID94758170
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one
SMILESCC(C)Oc1ccc2c(=O)n(Cc3ccc(N)cc3)ccc2c1
InChIInChI=1S/C19H20N2O2/c1-13(2)23-17-7-8-18-15(11-17)9-10-21(19(18)22)12-14-3-5-16(20)6-4-14/h3-11,13H,12,20H2,1-2H3
InChIKeySAHUYZCIESDXAT-UHFFFAOYSA-N
XLogP3.42
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one
CID 82151488
6-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 127034647
3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
CID 82151790
2-methyl-7-propan-2-yloxyisoquinolin-1-one
CID 141403159
3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
CID 82151791
2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide
CID 82151792
2-benzyl-6-bromoisoquinolin-1-one
CID 18963984
2-(4-aminobutyl)-6-butoxyisoquinolin-1-one
CID 82063089
1-[(4-aminophenyl)methyl]-4-methylpyridin-2-one
CID 62962113
1-[(5-ethylthiophen-2-yl)methyl]-5-propan-2-yloxyindole
CID 116625768
4-(5-propan-2-yloxyindol-1-yl)butan-1-amine
CID 80643163
tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane
CID 143705406

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one?
The IUPAC name of 2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one (CID 94758170) is 2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one is CC(C)Oc1ccc2c(=O)n(Cc3ccc(N)cc3)ccc2c1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one?
The InChIKey is SAHUYZCIESDXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-13(2)23-17-7-8-18-15(11-17)9-10-21(19(18)22)12-14-3-5-16(20)6-4-14/h3-11,13H,12,20H2,1-2H3.
What are the key properties of 2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one?
2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one has a molecular weight of 308.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one is sourced from PubChem (CID 94758170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).