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

C16H19N3O2 — CID 106543598

IUPACN-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESNCC1(Nc2nccc3cc4c(cc23)OCCO4)CCC1
InChIInChI=1S/C16H19N3O2/c17-10-16(3-1-4-16)19-15-12-9-14-13(20-6-7-21-14)8-11(12)2-5-18-15/h2,5,8-9H,1,3-4,6-7,10,17H2,(H,18,19)
InChIKeyZPGDVRHNQXQHLD-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.30
Rot. Bonds3

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

N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (PubChem CID 106543598) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
PubChem CID106543598
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
SMILESNCC1(Nc2nccc3cc4c(cc23)OCCO4)CCC1
InChIInChI=1S/C16H19N3O2/c17-10-16(3-1-4-16)19-15-12-9-14-13(20-6-7-21-14)8-11(12)2-5-18-15/h2,5,8-9H,1,3-4,6-7,10,17H2,(H,18,19)
InChIKeyZPGDVRHNQXQHLD-UHFFFAOYSA-N
XLogP2.30
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine with MolForge

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Related Compounds

N-[1-(aminomethyl)cyclopropyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106543585
N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106542717
N-[4-(aminomethyl)oxan-4-yl]isoquinolin-1-amine
CID 106298365
N-[1-(aminomethyl)cyclopentyl]furo[3,2-c]pyridin-4-amine
CID 106535301
2-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methylpropan-1-amine
CID 116995467
N-[1-(aminomethyl)cyclobutyl]-5-bromoisoquinolin-1-amine
CID 106543596
1-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)butane-1,2-diamine
CID 106540632
4-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)pentane-2,4-diamine
CID 106543511
N'-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-N-ethylpropane-1,3-diamine
CID 106540394
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
N-pentan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106537238
3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)-2,2-dimethylpropan-1-ol
CID 106539218

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The IUPAC name of N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine (CID 106543598) is N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine.
What is the SMILES notation for N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The canonical SMILES for N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is NCC1(Nc2nccc3cc4c(cc23)OCCO4)CCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
The InChIKey is ZPGDVRHNQXQHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c17-10-16(3-1-4-16)19-15-12-9-14-13(20-6-7-21-14)8-11(12)2-5-18-15/h2,5,8-9H,1,3-4,6-7,10,17H2,(H,18,19).
What are the key properties of N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine?
N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine has a molecular weight of 285.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine is sourced from PubChem (CID 106543598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).