4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol

C11H17FN2O3 — CID 171881741

IUPAC4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCN)c(F)cc1N
InChIInChI=1S/C11H17FN2O3/c1-17-10-4-6(7(12)5-8(10)14)11(16)9(15)2-3-13/h4-5,9,11,15-16H,2-3,13-14H2,1H3
InChIKeyNQFMHCFYVDVAQH-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.16
Rot. Bonds5

About 4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol

4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol (PubChem CID 171881741) has the molecular formula C11H17FN2O3 and a molecular weight of 244.27 g/mol. Its IUPAC name is 4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol
PubChem CID171881741
Molecular FormulaC11H17FN2O3
Molecular Weight244.27 g/mol
Exact Mass244.12
IUPAC Name4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCN)c(F)cc1N
InChIInChI=1S/C11H17FN2O3/c1-17-10-4-6(7(12)5-8(10)14)11(16)9(15)2-3-13/h4-5,9,11,15-16H,2-3,13-14H2,1H3
InChIKeyNQFMHCFYVDVAQH-UHFFFAOYSA-N
XLogP0.16
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(4-amino-2,5-difluorophenyl)butane-1,2-diol
CID 171881337
N-[3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830542
3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170824441
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 171863279
4-amino-1-(4-bromo-2-methoxyphenyl)butane-1,2-diol
CID 171882378
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859181
3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde
CID 171881608
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258755
3-(2,4-difluoro-5-methoxyphenyl)butan-1-amine
CID 117306573
4-(4-amino-2-fluoro-5-methoxyanilino)butan-2-ol
CID 107259327

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol (CID 171881741) is 4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol is COc1cc(C(O)C(O)CCN)c(F)cc1N.
What is the InChIKey of 4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol?
The InChIKey is NQFMHCFYVDVAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O3/c1-17-10-4-6(7(12)5-8(10)14)11(16)9(15)2-3-13/h4-5,9,11,15-16H,2-3,13-14H2,1H3.
What are the key properties of 4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol?
4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol has a molecular weight of 244.27 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol is sourced from PubChem (CID 171881741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).