1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one

C14H17NO — CID 11241375

IUPAC1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=NCCc2ccccc21
InChIInChI=1S/C14H17NO/c1-14(2,3)13(16)12-11-7-5-4-6-10(11)8-9-15-12/h4-7H,8-9H2,1-3H3
InChIKeyHITCMXDDOUIEMR-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.65
Rot. Bonds1

About 1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one

1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 11241375) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one
PubChem CID11241375
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1=NCCc2ccccc21
InChIInChI=1S/C14H17NO/c1-14(2,3)13(16)12-11-7-5-4-6-10(11)8-9-15-12/h4-7H,8-9H2,1-3H3
InChIKeyHITCMXDDOUIEMR-UHFFFAOYSA-N
XLogP2.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(3,4-dihydroisoquinolin-1-yl)methanone
CID 174753154
1-prop-1-en-2-yl-3,4-dihydroisoquinoline
CID 175704614
2-(3,4-dihydroisoquinolin-1-yl)propan-2-ol
CID 141220935
(NZ)-N-[1-(3,4-dihydroisoquinolin-1-yl)ethylidene]hydroxylamine;hydrochloride
CID 135478442
2-(3,4-dihydroisoquinolin-1-yl)acetic acid
CID 4737805
3,4-dihydroisoquinolin-1-yl(phenyl)methanethione
CID 71373487
1-methyl-3,4-dihydroisoquinoline tetrafluoroborate
CID 174929053
N,N-dimethyl-3,4-dihydroisoquinolin-1-amine
CID 10130189
N-(3,4-dihydroisoquinolin-1-yl)hydroxylamine
CID 87522084
1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline
CID 12507577
2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one
CID 14738347
1-[(4-methylphenyl)methyl]-3,4-dihydroisoquinoline
CID 12950081

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one (CID 11241375) is 1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1=NCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is HITCMXDDOUIEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-14(2,3)13(16)12-11-7-5-4-6-10(11)8-9-15-12/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one?
1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 215.30 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroisoquinolin-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11241375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).