2-(1,2-diaminobutyl)-4-fluorophenol

C10H15FN2O — CID 130898716

IUPAC2-(1,2-diaminobutyl)-4-fluorophenol
SMILESCCC(N)C(N)c1cc(F)ccc1O
InChIInChI=1S/C10H15FN2O/c1-2-8(12)10(13)7-5-6(11)3-4-9(7)14/h3-5,8,10,14H,2,12-13H2,1H3
InChIKeyVCJRBFQXRIEYRP-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.27
Rot. Bonds3

About 2-(1,2-diaminobutyl)-4-fluorophenol

2-(1,2-diaminobutyl)-4-fluorophenol (PubChem CID 130898716) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is 2-(1,2-diaminobutyl)-4-fluorophenol.

Molecular Properties

Compound Name2-(1,2-diaminobutyl)-4-fluorophenol
PubChem CID130898716
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name2-(1,2-diaminobutyl)-4-fluorophenol
SMILESCCC(N)C(N)c1cc(F)ccc1O
InChIInChI=1S/C10H15FN2O/c1-2-8(12)10(13)7-5-6(11)3-4-9(7)14/h3-5,8,10,14H,2,12-13H2,1H3
InChIKeyVCJRBFQXRIEYRP-UHFFFAOYSA-N
XLogP1.27
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)butane-1,2-diamine
CID 165347841
4-fluoro-2-(1-hydroxypropyl)phenol
CID 82268240
2-[(1S)-1-aminobutyl]-4-fluorophenol;hydrochloride
CID 162344095
2-[(1R)-1-amino-3,3-difluoropropyl]-4-fluorophenol;hydrochloride
CID 171313455
2-[(1S)-1-aminohexyl]-4-fluorophenol
CID 171218475
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride
CID 171261014
2-[(1R)-1-aminohexyl]-4-fluorophenol;hydrochloride
CID 171198955
1-(2-chloro-5-fluorophenyl)-2-ethylbutan-1-amine
CID 105397485
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol
CID 97050884
4-fluoro-2-(1-hydroxyethyl)phenol
CID 53406163
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-fluorophenol;hydrochloride
CID 171239147
4-fluoro-2-(1-hydrazinylethyl)phenol
CID 53402356

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diaminobutyl)-4-fluorophenol?
The IUPAC name of 2-(1,2-diaminobutyl)-4-fluorophenol (CID 130898716) is 2-(1,2-diaminobutyl)-4-fluorophenol.
What is the SMILES notation for 2-(1,2-diaminobutyl)-4-fluorophenol?
The canonical SMILES for 2-(1,2-diaminobutyl)-4-fluorophenol is CCC(N)C(N)c1cc(F)ccc1O.
What is the InChIKey of 2-(1,2-diaminobutyl)-4-fluorophenol?
The InChIKey is VCJRBFQXRIEYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O/c1-2-8(12)10(13)7-5-6(11)3-4-9(7)14/h3-5,8,10,14H,2,12-13H2,1H3.
What are the key properties of 2-(1,2-diaminobutyl)-4-fluorophenol?
2-(1,2-diaminobutyl)-4-fluorophenol has a molecular weight of 198.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diaminobutyl)-4-fluorophenol is sourced from PubChem (CID 130898716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).