7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline

C17H27N — CID 167248456

IUPAC7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1cc(C(C)(C)C)cc2c1CCN(CC)C2
InChIInChI=1S/C17H27N/c1-6-13-10-15(17(3,4)5)11-14-12-18(7-2)9-8-16(13)14/h10-11H,6-9,12H2,1-5H3
InChIKeyJXFSQIKPMHQMEH-UHFFFAOYSA-N
MW245.41 g/mol
LogP3.92
Rot. Bonds2

About 7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline

7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 167248456) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline
PubChem CID167248456
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1cc(C(C)(C)C)cc2c1CCN(CC)C2
InChIInChI=1S/C17H27N/c1-6-13-10-15(17(3,4)5)11-14-12-18(7-2)9-8-16(13)14/h10-11H,6-9,12H2,1-5H3
InChIKeyJXFSQIKPMHQMEH-UHFFFAOYSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-tert-butyl-5-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 171575407
7-tert-butyl-5-(methoxymethyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 171575439
5,7-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 58157202
4-[(7-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]morpholine
CID 171575501
2-ethyl-5-propyl-3,4-dihydro-1H-isoquinoline
CID 143173694
(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)methanamine
CID 82581532
2-(2-benzyl-7-ethyl-1,3-dihydroisoindol-5-yl)propan-2-ol
CID 14982716
7-tert-butyl-2-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
CID 171575384
4-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 172602890
ethane;2-ethyl-5-methyl-3,4-dihydro-1H-isoquinoline
CID 162382873
2-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline
CID 58157151
6-ethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 2752336

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline (CID 167248456) is 7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline is CCc1cc(C(C)(C)C)cc2c1CCN(CC)C2.
What is the InChIKey of 7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JXFSQIKPMHQMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-6-13-10-15(17(3,4)5)11-14-12-18(7-2)9-8-16(13)14/h10-11H,6-9,12H2,1-5H3.
What are the key properties of 7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline?
7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 245.41 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,5-diethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 167248456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).