4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol

C11H17FN2O2 — CID 106840294

IUPAC4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
SMILESCOc1cc(NCCCCO)c(N)cc1F
InChIInChI=1S/C11H17FN2O2/c1-16-11-7-10(9(13)6-8(11)12)14-4-2-3-5-15/h6-7,14-15H,2-5,13H2,1H3
InChIKeyJOXLRTIWHAATQD-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.60
Rot. Bonds6

About 4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol

4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol (PubChem CID 106840294) has the molecular formula C11H17FN2O2 and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol.

Molecular Properties

Compound Name4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
PubChem CID106840294
Molecular FormulaC11H17FN2O2
Molecular Weight228.27 g/mol
Exact Mass228.13
IUPAC Name4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
SMILESCOc1cc(NCCCCO)c(N)cc1F
InChIInChI=1S/C11H17FN2O2/c1-16-11-7-10(9(13)6-8(11)12)14-4-2-3-5-15/h6-7,14-15H,2-5,13H2,1H3
InChIKeyJOXLRTIWHAATQD-UHFFFAOYSA-N
XLogP1.60
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63599783
4-fluoro-5-methoxy-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 63599229
4-(2-amino-4-fluoro-5-methoxyanilino)-N-cyclopropylbutanamide
CID 79394408
4-fluoro-5-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259828
4-ethoxy-5-fluoro-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 63594299
2-[(2-amino-4-fluoro-5-methoxyanilino)methyl]-2-ethylbutan-1-ol
CID 106251260
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
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 115566269
4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 63597655
4-fluoro-5-methoxy-1-N-(2-methoxypropyl)benzene-1,2-diamine
CID 102694545

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol?
The IUPAC name of 4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol (CID 106840294) is 4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol.
What is the SMILES notation for 4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol?
The canonical SMILES for 4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol is COc1cc(NCCCCO)c(N)cc1F.
What is the InChIKey of 4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol?
The InChIKey is JOXLRTIWHAATQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O2/c1-16-11-7-10(9(13)6-8(11)12)14-4-2-3-5-15/h6-7,14-15H,2-5,13H2,1H3.
What are the key properties of 4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol?
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol has a molecular weight of 228.27 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol is sourced from PubChem (CID 106840294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).