3-(isoquinolin-3-ylmethoxy)aniline

C16H14N2O — CID 139970674

IUPAC3-(isoquinolin-3-ylmethoxy)aniline
SMILESNc1cccc(OCc2cc3ccccc3cn2)c1
InChIInChI=1S/C16H14N2O/c17-14-6-3-7-16(9-14)19-11-15-8-12-4-1-2-5-13(12)10-18-15/h1-10H,11,17H2
InChIKeyWQYLIYCVVFIAFJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.40
Rot. Bonds3

About 3-(isoquinolin-3-ylmethoxy)aniline

3-(isoquinolin-3-ylmethoxy)aniline (PubChem CID 139970674) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(isoquinolin-3-ylmethoxy)aniline.

Molecular Properties

Compound Name3-(isoquinolin-3-ylmethoxy)aniline
PubChem CID139970674
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-(isoquinolin-3-ylmethoxy)aniline
SMILESNc1cccc(OCc2cc3ccccc3cn2)c1
InChIInChI=1S/C16H14N2O/c17-14-6-3-7-16(9-14)19-11-15-8-12-4-1-2-5-13(12)10-18-15/h1-10H,11,17H2
InChIKeyWQYLIYCVVFIAFJ-UHFFFAOYSA-N
XLogP3.40
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methoxy]aniline
CID 23010255
3-[(4-propan-2-ylpyrimidin-2-yl)methoxy]aniline
CID 82478145
3-[(3,5-dimethylphenyl)methoxy]aniline
CID 54909105
3-([1,3]thiazolo[5,4-b]pyridin-2-ylmethoxy)aniline
CID 65336796
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799429
3-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methoxy]aniline
CID 61036118
2-[4-(3-aminophenoxy)butoxy]aniline
CID 146356304
3-[(5-aminopyrazin-2-yl)methoxy]phenol
CID 117213249
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methoxy]aniline
CID 61035750
3-[(2-ethoxyphenyl)methoxy]aniline
CID 54908931
3-[(1-phenyltetrazol-5-yl)methoxy]aniline
CID 61035872
3-[(1-methylimidazol-2-yl)methoxy]aniline
CID 39201154

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-3-ylmethoxy)aniline?
The IUPAC name of 3-(isoquinolin-3-ylmethoxy)aniline (CID 139970674) is 3-(isoquinolin-3-ylmethoxy)aniline.
What is the SMILES notation for 3-(isoquinolin-3-ylmethoxy)aniline?
The canonical SMILES for 3-(isoquinolin-3-ylmethoxy)aniline is Nc1cccc(OCc2cc3ccccc3cn2)c1.
What is the InChIKey of 3-(isoquinolin-3-ylmethoxy)aniline?
The InChIKey is WQYLIYCVVFIAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c17-14-6-3-7-16(9-14)19-11-15-8-12-4-1-2-5-13(12)10-18-15/h1-10H,11,17H2.
What are the key properties of 3-(isoquinolin-3-ylmethoxy)aniline?
3-(isoquinolin-3-ylmethoxy)aniline has a molecular weight of 250.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-3-ylmethoxy)aniline is sourced from PubChem (CID 139970674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).