2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol

C15H24FN3O — CID 107223420

IUPAC2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol
SMILESCC(N)c1cc(F)ccc1N1CCCN(CCO)CC1
InChIInChI=1S/C15H24FN3O/c1-12(17)14-11-13(16)3-4-15(14)19-6-2-5-18(7-8-19)9-10-20/h3-4,11-12,20H,2,5-10,17H2,1H3
InChIKeyCRPOOSGUSCRVSL-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.35
Rot. Bonds4

About 2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol

2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107223420) has the molecular formula C15H24FN3O and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107223420
Molecular FormulaC15H24FN3O
Molecular Weight281.38 g/mol
Exact Mass281.19
IUPAC Name2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol
SMILESCC(N)c1cc(F)ccc1N1CCCN(CCO)CC1
InChIInChI=1S/C15H24FN3O/c1-12(17)14-11-13(16)3-4-15(14)19-6-2-5-18(7-8-19)9-10-20/h3-4,11-12,20H,2,5-10,17H2,1H3
InChIKeyCRPOOSGUSCRVSL-UHFFFAOYSA-N
XLogP1.35
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(1-aminoethyl)-4-fluorophenyl]piperazin-1-yl]ethanol
CID 43592142
1-(5-fluoro-2-pyrrolidin-1-ylphenyl)ethanamine
CID 43188715
(1R)-1-[5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 63368809
2-[4-[2-[(1S)-1-aminoethyl]phenyl]piperazin-1-yl]ethanol
CID 55189416
ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 107877129
2-[4-(2,5-difluorophenyl)piperazin-1-yl]ethanol
CID 19837148
(1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
CID 78939384
1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol
CID 106669964
(1R)-1-[5-fluoro-2-[3-(methoxymethyl)piperidin-1-yl]phenyl]ethanamine
CID 106587289
(1R)-1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine
CID 63368739
3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107223116
2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethanol
CID 117028316

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol (CID 107223420) is 2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol is CC(N)c1cc(F)ccc1N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is CRPOOSGUSCRVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O/c1-12(17)14-11-13(16)3-4-15(14)19-6-2-5-18(7-8-19)9-10-20/h3-4,11-12,20H,2,5-10,17H2,1H3.
What are the key properties of 2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 281.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107223420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).