tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate

C20H23ClN2O2 — CID 82583310

IUPACtert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(Cl)cc2)c2c1CNCC2
InChIInChI=1S/C20H23ClN2O2/c1-20(2,3)25-19(24)23-18-9-8-15(13-4-6-14(21)7-5-13)16-10-11-22-12-17(16)18/h4-9,22H,10-12H2,1-3H3,(H,23,24)
InChIKeyWEXGIIZECXFJOJ-UHFFFAOYSA-N
MW358.87 g/mol
LogP5.00
Rot. Bonds2

About tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate

tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate (PubChem CID 82583310) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate
PubChem CID82583310
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Nametert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(Cl)cc2)c2c1CNCC2
InChIInChI=1S/C20H23ClN2O2/c1-20(2,3)25-19(24)23-18-9-8-15(13-4-6-14(21)7-5-13)16-10-11-22-12-17(16)18/h4-9,22H,10-12H2,1-3H3,(H,23,24)
InChIKeyWEXGIIZECXFJOJ-UHFFFAOYSA-N
XLogP5.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(4-methyl-2,3-dihydro-1H-indol-5-yl)carbamate
CID 117274563
tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate
CID 82583246
[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 144745130
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate
CID 82583252
tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate
CID 23074928
tert-butyl N-(6-bromo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate
CID 125450008
tert-butyl N-[5-amino-2-(4-aminophenyl)phenyl]carbamate
CID 68786363
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate
CID 59346594

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate (CID 82583310) is tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(Cl)cc2)c2c1CNCC2.
What is the InChIKey of tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate?
The InChIKey is WEXGIIZECXFJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-20(2,3)25-19(24)23-18-9-8-15(13-4-6-14(21)7-5-13)16-10-11-22-12-17(16)18/h4-9,22H,10-12H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate?
tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate has a molecular weight of 358.87 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]carbamate is sourced from PubChem (CID 82583310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).