7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline

C16H25NO — CID 171575439

IUPAC7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOCc1cc(C(C)(C)C)cc2c1CCN(C)C2
InChIInChI=1S/C16H25NO/c1-16(2,3)14-8-12-10-17(4)7-6-15(12)13(9-14)11-18-5/h8-9H,6-7,10-11H2,1-5H3
InChIKeyBYJDOWDZGUPRKA-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.12
Rot. Bonds2

About 7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline

7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 171575439) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID171575439
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOCc1cc(C(C)(C)C)cc2c1CCN(C)C2
InChIInChI=1S/C16H25NO/c1-16(2,3)14-8-12-10-17(4)7-6-15(12)13(9-14)11-18-5/h8-9H,6-7,10-11H2,1-5H3
InChIKeyBYJDOWDZGUPRKA-UHFFFAOYSA-N
XLogP3.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-tert-butyl-5-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 171575407
4-[(7-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]morpholine
CID 171575501
7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
CID 171575384
7-tert-butyl-2-methyl-5-prop-1-ynyl-3,4-dihydro-1H-isoquinoline
CID 171575502
7-tert-butyl-2-methyl-5-piperidin-1-yl-3,4-dihydro-1H-isoquinoline
CID 171575357
4-(7-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)morpholine
CID 171575387
7-tert-butyl-2-methyl-5-prop-1-en-2-yl-3,4-dihydro-1H-isoquinoline
CID 171575416
7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline
CID 167248456
13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;hydrazine;nickel
CID 6418971
6,7-diethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395760
cobalt;cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;ethoxymethanediol
CID 5231676
1-tert-butyl-3,5-bis(methoxymethyl)benzene
CID 123490967

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 171575439) is 7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline is COCc1cc(C(C)(C)C)cc2c1CCN(C)C2.
What is the InChIKey of 7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is BYJDOWDZGUPRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-16(2,3)14-8-12-10-17(4)7-6-15(12)13(9-14)11-18-5/h8-9H,6-7,10-11H2,1-5H3.
What are the key properties of 7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 247.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 171575439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).