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

C12H14N4O2 — CID 83201721

IUPAC2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1ccc(N)c2cnccc12
InChIInChI=1S/C12H14N4O2/c13-10-1-2-11(16-5-6-18-12(14)17)8-3-4-15-7-9(8)10/h1-4,7,16H,5-6,13H2,(H2,14,17)
InChIKeyOLMUKAFDPOLNCL-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.32
Rot. Bonds4

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

2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate (PubChem CID 83201721) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate
PubChem CID83201721
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1ccc(N)c2cnccc12
InChIInChI=1S/C12H14N4O2/c13-10-1-2-11(16-5-6-18-12(14)17)8-3-4-15-7-9(8)10/h1-4,7,16H,5-6,13H2,(H2,14,17)
InChIKeyOLMUKAFDPOLNCL-UHFFFAOYSA-N
XLogP1.32
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.32
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-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate
CID 104932926
ethyl 4-[(8-aminoisoquinolin-5-yl)amino]butanoate
CID 64575006
3-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]-1,1-dimethylurea
CID 83115992
5-N-butylisoquinoline-5,8-diamine
CID 43448702
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
2-(pyridin-4-ylamino)ethyl carbamate
CID 83203137
5-N-(3-methylbut-2-enyl)isoquinoline-5,8-diamine
CID 114155060
2-[(5-aminoquinolin-6-yl)amino]ethyl carbamate
CID 83202979
3-[(5-aminoisoquinolin-8-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 103139100
5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine
CID 60924256

Frequently Asked Questions

What is the IUPAC name of 2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate?
The IUPAC name of 2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate (CID 83201721) is 2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate?
The canonical SMILES for 2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate is NC(=O)OCCNc1ccc(N)c2cnccc12.
What is the InChIKey of 2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate?
The InChIKey is OLMUKAFDPOLNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-10-1-2-11(16-5-6-18-12(14)17)8-3-4-15-7-9(8)10/h1-4,7,16H,5-6,13H2,(H2,14,17).
What are the key properties of 2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate?
2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate has a molecular weight of 246.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-aminoisoquinolin-5-yl)amino]ethyl carbamate is sourced from PubChem (CID 83201721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).