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

C21H26N2O2 — CID 82583246

IUPACtert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cccc3c2CNCC3)cc1
InChIInChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23-13-15-7-9-17(10-8-15)18-6-4-5-16-11-12-22-14-19(16)18/h4-10,22H,11-14H2,1-3H3,(H,23,24)
InChIKeyHKUPNFCFOOTODN-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.02
Rot. Bonds3

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

tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate (PubChem CID 82583246) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate
PubChem CID82583246
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cccc3c2CNCC3)cc1
InChIInChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23-13-15-7-9-17(10-8-15)18-6-4-5-16-11-12-22-14-19(16)18/h4-10,22H,11-14H2,1-3H3,(H,23,24)
InChIKeyHKUPNFCFOOTODN-UHFFFAOYSA-N
XLogP4.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate
CID 82583252
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[[4-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
CID 22285081
tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate
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tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate
CID 138463428
tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate
CID 67259861
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[[4-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]phenyl]methyl]carbamate
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tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate (CID 82583246) is tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2cccc3c2CNCC3)cc1.
What is the InChIKey of tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate?
The InChIKey is HKUPNFCFOOTODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23-13-15-7-9-17(10-8-15)18-6-4-5-16-11-12-22-14-19(16)18/h4-10,22H,11-14H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate has a molecular weight of 338.45 g/mol, XLogP of 4.02, 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-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 82583246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).