tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate

C21H25ClN2O2 — CID 82583266

IUPACtert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2c(Cl)ccc3c2CCNC3)cc1
InChIInChI=1S/C21H25ClN2O2/c1-21(2,3)26-20(25)24-12-14-4-6-15(7-5-14)19-17-10-11-23-13-16(17)8-9-18(19)22/h4-9,23H,10-13H2,1-3H3,(H,24,25)
InChIKeyQHDZYFXLHRWCOE-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate

tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate (PubChem CID 82583266) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate
PubChem CID82583266
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Nametert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2c(Cl)ccc3c2CCNC3)cc1
InChIInChI=1S/C21H25ClN2O2/c1-21(2,3)26-20(25)24-12-14-4-6-15(7-5-14)19-17-10-11-23-13-16(17)8-9-18(19)22/h4-9,23H,10-13H2,1-3H3,(H,24,25)
InChIKeyQHDZYFXLHRWCOE-UHFFFAOYSA-N
XLogP4.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate (CID 82583266) is tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2c(Cl)ccc3c2CCNC3)cc1.
What is the InChIKey of tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate?
The InChIKey is QHDZYFXLHRWCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-21(2,3)26-20(25)24-12-14-4-6-15(7-5-14)19-17-10-11-23-13-16(17)8-9-18(19)22/h4-9,23H,10-13H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate has a molecular weight of 372.90 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 82583266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).