4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol

C16H25NO — CID 167222222

IUPAC4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol
SMILESCC1c2cccc(CCC(C)(C)O)c2CCN1C
InChIInChI=1S/C16H25NO/c1-12-14-7-5-6-13(8-10-16(2,3)18)15(14)9-11-17(12)4/h5-7,12,18H,8-11H2,1-4H3
InChIKeyRVKKXLHFGADJSZ-UHFFFAOYSA-N
MW247.38 g/mol
LogP2.94
Rot. Bonds3

About 4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol

4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol (PubChem CID 167222222) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol
PubChem CID167222222
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol
SMILESCC1c2cccc(CCC(C)(C)O)c2CCN1C
InChIInChI=1S/C16H25NO/c1-12-14-7-5-6-13(8-10-16(2,3)18)15(14)9-11-17(12)4/h5-7,12,18H,8-11H2,1-4H3
InChIKeyRVKKXLHFGADJSZ-UHFFFAOYSA-N
XLogP2.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol?
The IUPAC name of 4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol (CID 167222222) is 4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol.
What is the SMILES notation for 4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol?
The canonical SMILES for 4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol is CC1c2cccc(CCC(C)(C)O)c2CCN1C.
What is the InChIKey of 4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol?
The InChIKey is RVKKXLHFGADJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12-14-7-5-6-13(8-10-16(2,3)18)15(14)9-11-17(12)4/h5-7,12,18H,8-11H2,1-4H3.
What are the key properties of 4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol?
4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol has a molecular weight of 247.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol is sourced from PubChem (CID 167222222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).