1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine

C12H17FN2O3 — CID 63598879

IUPAC1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(NCC2COCCO2)c(N)cc1F
InChIInChI=1S/C12H17FN2O3/c1-16-12-5-11(10(14)4-9(12)13)15-6-8-7-17-2-3-18-8/h4-5,8,15H,2-3,6-7,14H2,1H3
InChIKeyOLZQLWZPIUYIOJ-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.24
Rot. Bonds4

About 1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine

1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine (PubChem CID 63598879) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine
PubChem CID63598879
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(NCC2COCCO2)c(N)cc1F
InChIInChI=1S/C12H17FN2O3/c1-16-12-5-11(10(14)4-9(12)13)15-6-8-7-17-2-3-18-8/h4-5,8,15H,2-3,6-7,14H2,1H3
InChIKeyOLZQLWZPIUYIOJ-UHFFFAOYSA-N
XLogP1.24
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 63598542
4-[(2-amino-4-fluoro-5-methoxyanilino)methyl]cyclohexan-1-ol
CID 106120140
4-fluoro-5-methoxy-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 63599229
4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine
CID 61024350
3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine
CID 80730753
4-fluoro-5-methoxy-1-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595006
4-fluoro-5-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259828
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294
4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 82898527
4-fluoro-5-methoxy-1-N-prop-2-enylbenzene-1,2-diamine
CID 63599083
4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine
CID 104758804
1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103460154

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine (CID 63598879) is 1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine is COc1cc(NCC2COCCO2)c(N)cc1F.
What is the InChIKey of 1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
The InChIKey is OLZQLWZPIUYIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-16-12-5-11(10(14)4-9(12)13)15-6-8-7-17-2-3-18-8/h4-5,8,15H,2-3,6-7,14H2,1H3.
What are the key properties of 1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine?
1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine has a molecular weight of 256.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 63598879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).