N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine

C17H14N2O2 — CID 28774891

IUPACN-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine
SMILESc1ccc2nc(CNc3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C17H14N2O2/c1-2-4-15-12(3-1)5-6-14(19-15)10-18-13-7-8-16-17(9-13)21-11-20-16/h1-9,18H,10-11H2
InChIKeyXLSWKFZWUYDVIJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.58
Rot. Bonds3

About N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine

N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 28774891) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID28774891
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC NameN-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine
SMILESc1ccc2nc(CNc3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C17H14N2O2/c1-2-4-15-12(3-1)5-6-14(19-15)10-18-13-7-8-16-17(9-13)21-11-20-16/h1-9,18H,10-11H2
InChIKeyXLSWKFZWUYDVIJ-UHFFFAOYSA-N
XLogP3.58
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(quinolin-2-ylmethyl)dibenzo-p-dioxin-2-amine
CID 70034330
3-fluoro-N-(quinolin-2-ylmethyl)aniline
CID 28774836
N-(quinolin-2-ylmethyl)-9H-fluoren-2-amine
CID 23521801
4-ethyl-N-(quinolin-2-ylmethyl)aniline
CID 29292689
3-chloro-4-methoxy-N-(quinolin-2-ylmethyl)aniline
CID 28774802
2-methoxy-5-(quinolin-2-ylmethylamino)phenol
CID 64955663
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 62746951
N-(quinolin-2-ylmethyl)thiophen-3-amine
CID 66352127
N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 80700752
N-(1,3-benzodioxol-4-ylmethyl)naphthalen-2-amine
CID 43680230
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 79017133
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 64801213

Frequently Asked Questions

What is the IUPAC name of N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine (CID 28774891) is N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine is c1ccc2nc(CNc3ccc4c(c3)OCO4)ccc2c1.
What is the InChIKey of N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is XLSWKFZWUYDVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-2-4-15-12(3-1)5-6-14(19-15)10-18-13-7-8-16-17(9-13)21-11-20-16/h1-9,18H,10-11H2.
What are the key properties of N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine?
N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 278.31 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 28774891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).