2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol

C14H23FN2O — CID 78934634

IUPAC2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol
SMILESCCCCN(CCO)c1cccc(F)c1[C@H](C)N
InChIInChI=1S/C14H23FN2O/c1-3-4-8-17(9-10-18)13-7-5-6-12(15)14(13)11(2)16/h5-7,11,18H,3-4,8-10,16H2,1-2H3/t11-/m0/s1
InChIKeyJCTIREIETVJPSM-NSHDSACASA-N
MW254.35 g/mol
LogP2.44
Rot. Bonds7

About 2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol

2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol (PubChem CID 78934634) has the molecular formula C14H23FN2O and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol.

Molecular Properties

Compound Name2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol
PubChem CID78934634
Molecular FormulaC14H23FN2O
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC Name2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol
SMILESCCCCN(CCO)c1cccc(F)c1[C@H](C)N
InChIInChI=1S/C14H23FN2O/c1-3-4-8-17(9-10-18)13-7-5-6-12(15)14(13)11(2)16/h5-7,11,18H,3-4,8-10,16H2,1-2H3/t11-/m0/s1
InChIKeyJCTIREIETVJPSM-NSHDSACASA-N
XLogP2.44
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43295036
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2-(1-aminoethyl)-3-fluoro-N,N-bis(prop-2-enyl)aniline
CID 43188702
(1R)-1-[2-[butyl(methyl)amino]-6-fluorophenyl]ethanol
CID 63371580
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CID 113388978
1-[4-[butyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanol
CID 61445859
2-[butyl-(6-fluoro-2-pyridinyl)amino]ethanol
CID 61447347
2-[(1S)-1-aminoethyl]-N,N-dibutyl-4-fluoroaniline
CID 28983277
2-[2-fluoro-N-(2-hydroxyethyl)anilino]ethanol
CID 94254513
3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285543
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CID 104861658

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol?
The IUPAC name of 2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol (CID 78934634) is 2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol.
What is the SMILES notation for 2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol?
The canonical SMILES for 2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol is CCCCN(CCO)c1cccc(F)c1[C@H](C)N.
What is the InChIKey of 2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol?
The InChIKey is JCTIREIETVJPSM-NSHDSACASA-N. The full InChI is InChI=1S/C14H23FN2O/c1-3-4-8-17(9-10-18)13-7-5-6-12(15)14(13)11(2)16/h5-7,11,18H,3-4,8-10,16H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol?
2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol has a molecular weight of 254.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-aminoethyl]-N-butyl-3-fluoroanilino]ethanol is sourced from PubChem (CID 78934634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).