2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline

C20H25N — CID 118072735

IUPAC2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H25N/c1-20(2,3)19-10-8-16(9-11-19)14-21-13-12-17-6-4-5-7-18(17)15-21/h4-11H,12-15H2,1-3H3
InChIKeyFRYUCFRPUQBBTF-UHFFFAOYSA-N
MW279.43 g/mol
LogP4.54
Rot. Bonds2

About 2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 118072735) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID118072735
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(C)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H25N/c1-20(2,3)19-10-8-16(9-11-19)14-21-13-12-17-6-4-5-7-18(17)15-21/h4-11H,12-15H2,1-3H3
InChIKeyFRYUCFRPUQBBTF-UHFFFAOYSA-N
XLogP4.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
2-benzyl-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 142634815
2-[(4-bromophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 63457850
2-[(2-methylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 140988917
2-[(4-tert-butylphenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 43370254
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline
CID 15519082
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide
CID 24699878
2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline;ethane
CID 145118805
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol
CID 117221492
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b][1,6]naphthyridine
CID 24731665

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 118072735) is 2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is CC(C)(C)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FRYUCFRPUQBBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N/c1-20(2,3)19-10-8-16(9-11-19)14-21-13-12-17-6-4-5-7-18(17)15-21/h4-11H,12-15H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 279.43 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 118072735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).