tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate

C16H22N4O2 — CID 104932926

IUPACtert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(N)c2cnccc12
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-9-8-19-14-5-4-13(17)12-10-18-7-6-11(12)14/h4-7,10,19H,8-9,17H2,1-3H3,(H,20,21)
InChIKeyWUCWRUIXLCVAQB-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate (PubChem CID 104932926) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate
PubChem CID104932926
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(N)c2cnccc12
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-9-8-19-14-5-4-13(17)12-10-18-7-6-11(12)14/h4-7,10,19H,8-9,17H2,1-3H3,(H,20,21)
InChIKeyWUCWRUIXLCVAQB-UHFFFAOYSA-N
XLogP2.75
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea
CID 83115992
2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate
CID 83201721
ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate
CID 64575006
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid
CID 114518113
5-N-butylisoquinoline-5,8-diamine
CID 43448702
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
CID 114518011
tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate
CID 59345536
1-[(8-aminoisoquinolin-5-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106141945
tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
CID 104932877
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
CID 103138347

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate (CID 104932926) is tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(N)c2cnccc12.
What is the InChIKey of tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate?
The InChIKey is WUCWRUIXLCVAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-9-8-19-14-5-4-13(17)12-10-18-7-6-11(12)14/h4-7,10,19H,8-9,17H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate has a molecular weight of 302.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate is sourced from PubChem (CID 104932926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).