2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol

C16H19FN2O — CID 138052775

IUPAC2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol
SMILESNCCc1cc(-c2cc(N)ccc2CCO)ccc1F
InChIInChI=1S/C16H19FN2O/c17-16-4-2-12(9-13(16)5-7-18)15-10-14(19)3-1-11(15)6-8-20/h1-4,9-10,20H,5-8,18-19H2
InChIKeyKSXUMQUQQUJRND-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.11
Rot. Bonds5

About 2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol

2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol (PubChem CID 138052775) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol
PubChem CID138052775
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol
SMILESNCCc1cc(-c2cc(N)ccc2CCO)ccc1F
InChIInChI=1S/C16H19FN2O/c17-16-4-2-12(9-13(16)5-7-18)15-10-14(19)3-1-11(15)6-8-20/h1-4,9-10,20H,5-8,18-19H2
InChIKeyKSXUMQUQQUJRND-UHFFFAOYSA-N
XLogP2.11
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol?
The IUPAC name of 2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol (CID 138052775) is 2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol.
What is the SMILES notation for 2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol?
The canonical SMILES for 2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol is NCCc1cc(-c2cc(N)ccc2CCO)ccc1F.
What is the InChIKey of 2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol?
The InChIKey is KSXUMQUQQUJRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c17-16-4-2-12(9-13(16)5-7-18)15-10-14(19)3-1-11(15)6-8-20/h1-4,9-10,20H,5-8,18-19H2.
What are the key properties of 2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol?
2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol has a molecular weight of 274.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-[3-(2-aminoethyl)-4-fluorophenyl]phenyl]ethanol is sourced from PubChem (CID 138052775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).