(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone

C17H17NO — CID 116561967

IUPAC(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
SMILESCc1ccc(C(=O)C2NCCc3ccccc32)cc1
InChIInChI=1S/C17H17NO/c1-12-6-8-14(9-7-12)17(19)16-15-5-3-2-4-13(15)10-11-18-16/h2-9,16,18H,10-11H2,1H3
InChIKeyKRGFWCAEAFQNJB-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.06
Rot. Bonds2

About (4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone

(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone (PubChem CID 116561967) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is (4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
PubChem CID116561967
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
SMILESCc1ccc(C(=O)C2NCCc3ccccc32)cc1
InChIInChI=1S/C17H17NO/c1-12-6-8-14(9-7-12)17(19)16-15-5-3-2-4-13(15)10-11-18-16/h2-9,16,18H,10-11H2,1H3
InChIKeyKRGFWCAEAFQNJB-UHFFFAOYSA-N
XLogP3.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dimethylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116562030
(3-fluoro-4-methoxyphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116562003
2,3-dihydro-1H-inden-1-yl-(4-methylphenyl)methanone
CID 65408196
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 122531352
1,2,3,4-tetrahydroisoquinoline-1-carboxamide;dihydrochloride
CID 173135216
(4-bromothiophen-3-yl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116562094
(5-methoxy-3-pyridinyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116562019
1-prop-1-en-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 79177948
(3S)-3-(4-methylbenzoyl)piperazin-2-one
CID 29320831
N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107583487

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
The IUPAC name of (4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone (CID 116561967) is (4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone is Cc1ccc(C(=O)C2NCCc3ccccc32)cc1.
What is the InChIKey of (4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
The InChIKey is KRGFWCAEAFQNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-12-6-8-14(9-7-12)17(19)16-15-5-3-2-4-13(15)10-11-18-16/h2-9,16,18H,10-11H2,1H3.
What are the key properties of (4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone has a molecular weight of 251.33 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone is sourced from PubChem (CID 116561967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).