tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate

C16H21N3O3 — CID 22631368

IUPACtert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2ccnc(N)c2c1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-8-9-21-12-5-4-11-6-7-18-14(17)13(11)10-12/h4-7,10H,8-9H2,1-3H3,(H2,17,18)(H,19,20)
InChIKeyQPMQRUCGGZMIFN-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate

tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate (PubChem CID 22631368) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
PubChem CID22631368
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2ccnc(N)c2c1
InChIInChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-8-9-21-12-5-4-11-6-7-18-14(17)13(11)10-12/h4-7,10H,8-9H2,1-3H3,(H2,17,18)(H,19,20)
InChIKeyQPMQRUCGGZMIFN-UHFFFAOYSA-N
XLogP2.72
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217
tert-butyl N-[2-(2-chloroquinolin-6-yl)oxyethyl]carbamate
CID 156619972
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
CID 165399886
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[2-(2-bromoquinazolin-6-yl)oxyethyl]carbamate
CID 86669526
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
6-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]quinoline-4-carboxylic acid
CID 175982513
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate (CID 22631368) is tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc2ccnc(N)c2c1.
What is the InChIKey of tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate?
The InChIKey is QPMQRUCGGZMIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,3)22-15(20)19-8-9-21-12-5-4-11-6-7-18-14(17)13(11)10-12/h4-7,10H,8-9H2,1-3H3,(H2,17,18)(H,19,20).
What are the key properties of tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate?
tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate has a molecular weight of 303.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate is sourced from PubChem (CID 22631368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).