4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol

C10H14FNO2 — CID 117288575

IUPAC4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol
SMILESCc1cc(CCCN)c(F)c(O)c1O
InChIInChI=1S/C10H14FNO2/c1-6-5-7(3-2-4-12)8(11)10(14)9(6)13/h5,13-14H,2-4,12H2,1H3
InChIKeyZDULHLZRKPPSEG-UHFFFAOYSA-N
MW199.22 g/mol
LogP1.44
Rot. Bonds3

About 4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol

4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol (PubChem CID 117288575) has the molecular formula C10H14FNO2 and a molecular weight of 199.22 g/mol. Its IUPAC name is 4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol
PubChem CID117288575
Molecular FormulaC10H14FNO2
Molecular Weight199.22 g/mol
Exact Mass199.10
IUPAC Name4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol
SMILESCc1cc(CCCN)c(F)c(O)c1O
InChIInChI=1S/C10H14FNO2/c1-6-5-7(3-2-4-12)8(11)10(14)9(6)13/h5,13-14H,2-4,12H2,1H3
InChIKeyZDULHLZRKPPSEG-UHFFFAOYSA-N
XLogP1.44
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(3-aminopropyl)-2-bromo-6-fluoro-3-methylphenol
CID 117409500
3-(3-aminopropyl)-2-fluoro-6-methoxy-5-methylphenol
CID 117304214
4-(3-aminopropyl)-2-bromo-6-methylbenzene-1,3-diol
CID 84806422
2-(3-aminopropyl)-4-fluoro-3,6-dimethylphenol
CID 84774420
4-(3-aminopropyl)-6-bromo-2,3-difluorophenol
CID 117419034
3-(5-chloro-2-fluoro-3-methylphenyl)propan-1-amine
CID 84776580
4-(3-aminopropyl)-3-fluorobenzene-1,2-diol
CID 117280039
2-(3-aminopropyl)-6-bromo-3-fluoro-4-methylphenol
CID 84806983
3-(2-fluoro-3-methylphenyl)propan-1-amine
CID 70348406
4-(3-aminopropyl)-2-(difluoromethyl)-6-methylphenol
CID 117306626
2-(3-aminopropyl)-6-bromo-3,4-difluorophenol
CID 83902395
4-(2,3-difluoro-5-methylphenyl)butan-1-amine
CID 117288646

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol?
The IUPAC name of 4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol (CID 117288575) is 4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol.
What is the SMILES notation for 4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol?
The canonical SMILES for 4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol is Cc1cc(CCCN)c(F)c(O)c1O.
What is the InChIKey of 4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol?
The InChIKey is ZDULHLZRKPPSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO2/c1-6-5-7(3-2-4-12)8(11)10(14)9(6)13/h5,13-14H,2-4,12H2,1H3.
What are the key properties of 4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol?
4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol has a molecular weight of 199.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-3-fluoro-6-methylbenzene-1,2-diol is sourced from PubChem (CID 117288575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).