6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine

C14H13FN2O3 — CID 116813065

IUPAC6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine
SMILESCOc1cc(CNc2cccc(F)n2)cc2c1OCO2
InChIInChI=1S/C14H13FN2O3/c1-18-10-5-9(6-11-14(10)20-8-19-11)7-16-13-4-2-3-12(15)17-13/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeyOULQDFUGKRNUOI-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.57
Rot. Bonds4

About 6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine

6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine (PubChem CID 116813065) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine
PubChem CID116813065
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine
SMILESCOc1cc(CNc2cccc(F)n2)cc2c1OCO2
InChIInChI=1S/C14H13FN2O3/c1-18-10-5-9(6-11-14(10)20-8-19-11)7-16-13-4-2-3-12(15)17-13/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeyOULQDFUGKRNUOI-UHFFFAOYSA-N
XLogP2.57
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-2-amine
CID 60579306
[3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]phenyl]methanol
CID 115686476
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline
CID 115585072
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
[2-fluoro-4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]phenyl]methanol
CID 47627014
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460586
5-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-N,N-dimethylpyridin-2-amine;hydrochloride
CID 56808745
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indazol-5-amine
CID 23734124
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine?
The IUPAC name of 6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine (CID 116813065) is 6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine?
The canonical SMILES for 6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine is COc1cc(CNc2cccc(F)n2)cc2c1OCO2.
What is the InChIKey of 6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine?
The InChIKey is OULQDFUGKRNUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-18-10-5-9(6-11-14(10)20-8-19-11)7-16-13-4-2-3-12(15)17-13/h2-6H,7-8H2,1H3,(H,16,17).
What are the key properties of 6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine?
6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine has a molecular weight of 276.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 116813065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).