3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one

C14H19NO — CID 3424071

IUPAC3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one
SMILESCC(C)c1ccc2c(c1)C(=O)NC(C)(C)C2
InChIInChI=1S/C14H19NO/c1-9(2)10-5-6-11-8-14(3,4)15-13(16)12(11)7-10/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyAADBEZALNPVNKC-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.87
Rot. Bonds1

About 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one

3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one (PubChem CID 3424071) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one
PubChem CID3424071
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one
SMILESCC(C)c1ccc2c(c1)C(=O)NC(C)(C)C2
InChIInChI=1S/C14H19NO/c1-9(2)10-5-6-11-8-14(3,4)15-13(16)12(11)7-10/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyAADBEZALNPVNKC-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one?
The IUPAC name of 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one (CID 3424071) is 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one is CC(C)c1ccc2c(c1)C(=O)NC(C)(C)C2.
What is the InChIKey of 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one?
The InChIKey is AADBEZALNPVNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-9(2)10-5-6-11-8-14(3,4)15-13(16)12(11)7-10/h5-7,9H,8H2,1-4H3,(H,15,16).
What are the key properties of 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one?
3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one has a molecular weight of 217.31 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-propan-2-yl-2,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 3424071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).