N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine

C15H17N3O2 — CID 106543585

IUPACN-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESNCC1(Nc2nccc3cc4c(cc23)OCCO4)CC1
InChIInChI=1S/C15H17N3O2/c16-9-15(2-3-15)18-14-11-8-13-12(19-5-6-20-13)7-10(11)1-4-17-14/h1,4,7-8H,2-3,5-6,9,16H2,(H,17,18)
InChIKeyKIWOKQMDLUPSIR-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.91
Rot. Bonds3

About N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine

N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (PubChem CID 106543585) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
PubChem CID106543585
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESNCC1(Nc2nccc3cc4c(cc23)OCCO4)CC1
InChIInChI=1S/C15H17N3O2/c16-9-15(2-3-15)18-14-11-8-13-12(19-5-6-20-13)7-10(11)1-4-17-14/h1,4,7-8H,2-3,5-6,9,16H2,(H,17,18)
InChIKeyKIWOKQMDLUPSIR-UHFFFAOYSA-N
XLogP1.91
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The IUPAC name of N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (CID 106543585) is N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.
What is the SMILES notation for N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The canonical SMILES for N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is NCC1(Nc2nccc3cc4c(cc23)OCCO4)CC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The InChIKey is KIWOKQMDLUPSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c16-9-15(2-3-15)18-14-11-8-13-12(19-5-6-20-13)7-10(11)1-4-17-14/h1,4,7-8H,2-3,5-6,9,16H2,(H,17,18).
What are the key properties of N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine has a molecular weight of 271.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is sourced from PubChem (CID 106543585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).