2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride

C20H26ClN — CID 118072736

IUPAC2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCC(C)(C)C1CN(Cc2ccccc2)Cc2ccccc21.Cl
InChIInChI=1S/C20H25N.ClH/c1-20(2,3)19-15-21(13-16-9-5-4-6-10-16)14-17-11-7-8-12-18(17)19;/h4-12,19H,13-15H2,1-3H3;1H
InChIKeyBKAVSEXZXWOJEI-UHFFFAOYSA-N
MW315.89 g/mol
LogP5.25
Rot. Bonds2

About 2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride

2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 118072736) has the molecular formula C20H26ClN and a molecular weight of 315.89 g/mol. Its IUPAC name is 2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID118072736
Molecular FormulaC20H26ClN
Molecular Weight315.89 g/mol
Exact Mass315.18
IUPAC Name2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCC(C)(C)C1CN(Cc2ccccc2)Cc2ccccc21.Cl
InChIInChI=1S/C20H25N.ClH/c1-20(2,3)19-15-21(13-16-9-5-4-6-10-16)14-17-11-7-8-12-18(17)19;/h4-12,19H,13-15H2,1-3H3;1H
InChIKeyBKAVSEXZXWOJEI-UHFFFAOYSA-N
XLogP5.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.89
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline
CID 7202580
(4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine
CID 129403964
2,4-dibenzyl-3,4-dihydro-1H-isoquinoline
CID 135053737
tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 102580157
2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone
CID 146163387
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
2-benzyl-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 142634815
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263019
2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261093
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
(4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one
CID 95242083
2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
CID 70345589

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 118072736) is 2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride is CC(C)(C)C1CN(Cc2ccccc2)Cc2ccccc21.Cl.
What is the InChIKey of 2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is BKAVSEXZXWOJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N.ClH/c1-20(2,3)19-15-21(13-16-9-5-4-6-10-16)14-17-11-7-8-12-18(17)19;/h4-12,19H,13-15H2,1-3H3;1H.
What are the key properties of 2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 315.89 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 118072736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).