tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate

C17H26N2O3 — CID 177252002

IUPACtert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate
SMILESCC1NCCc2cc(OCCNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C17H26N2O3/c1-12-15-6-5-14(11-13(15)7-8-18-12)21-10-9-19-16(20)22-17(2,3)4/h5-6,11-12,18H,7-10H2,1-4H3,(H,19,20)
InChIKeyVNMXARCDVTWJRK-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate

tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate (PubChem CID 177252002) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate
PubChem CID177252002
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate
SMILESCC1NCCc2cc(OCCNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C17H26N2O3/c1-12-15-6-5-14(11-13(15)7-8-18-12)21-10-9-19-16(20)22-17(2,3)4/h5-6,11-12,18H,7-10H2,1-4H3,(H,19,20)
InChIKeyVNMXARCDVTWJRK-UHFFFAOYSA-N
XLogP2.80
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
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tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
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tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
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tert-butyl N-[2-[3-[(3-methylcyclobutyl)amino]phenoxy]ethyl]carbamate
CID 104860245
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
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tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
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tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
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tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
methyl N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]carbamate
CID 113101472
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
CID 130607773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate (CID 177252002) is tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate is CC1NCCc2cc(OCCNC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate?
The InChIKey is VNMXARCDVTWJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-15-6-5-14(11-13(15)7-8-18-12)21-10-9-19-16(20)22-17(2,3)4/h5-6,11-12,18H,7-10H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate?
tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate has a molecular weight of 306.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 177252002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).