1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine

C13H18FNO3 — CID 113453529

IUPAC1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
SMILESCOc1cccc(CNCC2COCCO2)c1F
InChIInChI=1S/C13H18FNO3/c1-16-12-4-2-3-10(13(12)14)7-15-8-11-9-17-5-6-18-11/h2-4,11,15H,5-9H2,1H3
InChIKeyIDMJDGBPEJSFSD-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.34
Rot. Bonds5

About 1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine

1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine (PubChem CID 113453529) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
PubChem CID113453529
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
SMILESCOc1cccc(CNCC2COCCO2)c1F
InChIInChI=1S/C13H18FNO3/c1-16-12-4-2-3-10(13(12)14)7-15-8-11-9-17-5-6-18-11/h2-4,11,15H,5-9H2,1H3
InChIKeyIDMJDGBPEJSFSD-UHFFFAOYSA-N
XLogP1.34
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine 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-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 61024974
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 64988445
1-(1,4-dioxan-2-yl)-N-[(8-methoxyquinolin-2-yl)methyl]methanamine
CID 80702051
3-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 106129789
2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile
CID 54908924
4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
CID 104646147
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 60962285
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 964934
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 115761843
1-(2-fluoro-3-methoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104791604
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 104791705
N-[(2-fluoro-3-methoxyphenyl)methyl]-2-morpholin-4-ylethanamine
CID 104791505

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine (CID 113453529) is 1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine is COc1cccc(CNCC2COCCO2)c1F.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine?
The InChIKey is IDMJDGBPEJSFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-16-12-4-2-3-10(13(12)14)7-15-8-11-9-17-5-6-18-11/h2-4,11,15H,5-9H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine?
1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine has a molecular weight of 255.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 113453529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).